tert-butyl (2S)-2-amino-4-methylpentanoate;tert-butyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoate;[4-[chloro-(2-chlorophenyl)-phenylmethyl]phenyl]phosphane;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoic acid;methane

C90H109Cl2N4O13P — CID 158729959

IUPACtert-butyl (2S)-2-amino-4-methylpentanoate;tert-butyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoate;[4-[chloro-(2-chlorophenyl)-phenylmethyl]phenyl]phosphane;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoic acid;methane
SMILESC.C.C.CC(C)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.CC(C)C[C@H](N)C(=O)OC(C)(C)C.O=C(NC(Cc1ccc(O)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.Pc1ccc(C(Cl)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C34H40N2O6.C24H21NO5.C19H15Cl2P.C10H21NO2.3CH4/c1-21(2)18-30(32(39)42-34(3,4)5)35-31(38)29(19-22-14-16-23(37)17-15-22)36-33(40)41-20-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28;26-16-11-9-15(10-12-16)13-22(23(27)28)25-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;20-18-9-5-4-8-17(18)19(21,14-6-2-1-3-7-14)15-10-12-16(22)13-11-15;1-7(2)6-8(11)9(12)13-10(3,4)5;;;/h6-17,21,28-30,37H,18-20H2,1-5H3,(H,35,38)(H,36,40);1-12,21-22,26H,13-14H2,(H,25,29)(H,27,28);1-13H,22H2;7-8H,6,11H2,1-5H3;3*1H4/t29-,30?;;;8-;;;/m0..0.../s1
InChIKeyIKYXHOWZRXMZCB-BVHKRDGBSA-N
MW1556.76 g/mol
LogP18.62
Rot. Bonds22

About tert-butyl (2S)-2-amino-4-methylpentanoate;tert-butyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoate;[4-[chloro-(2-chlorophenyl)-phenylmethyl]phenyl]phosphane;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoic acid;methane

tert-butyl (2S)-2-amino-4-methylpentanoate;tert-butyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoate;[4-[chloro-(2-chlorophenyl)-phenylmethyl]phenyl]phosphane;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoic acid;methane (PubChem CID 158729959) has the molecular formula C90H109Cl2N4O13P and a molecular weight of 1556.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-4-methylpentanoate;tert-butyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoate;[4-[chloro-(2-chlorophenyl)-phenylmethyl]phenyl]phosphane;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoic acid;methane.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-4-methylpentanoate;tert-butyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoate;[4-[chloro-(2-chlorophenyl)-phenylmethyl]phenyl]phosphane;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoic acid;methane
PubChem CID158729959
Molecular FormulaC90H109Cl2N4O13P
Molecular Weight1556.76 g/mol
Exact Mass1554.71
IUPAC Nametert-butyl (2S)-2-amino-4-methylpentanoate;tert-butyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoate;[4-[chloro-(2-chlorophenyl)-phenylmethyl]phenyl]phosphane;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoic acid;methane
SMILESC.C.C.CC(C)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.CC(C)C[C@H](N)C(=O)OC(C)(C)C.O=C(NC(Cc1ccc(O)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.Pc1ccc(C(Cl)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C34H40N2O6.C24H21NO5.C19H15Cl2P.C10H21NO2.3CH4/c1-21(2)18-30(32(39)42-34(3,4)5)35-31(38)29(19-22-14-16-23(37)17-15-22)36-33(40)41-20-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28;26-16-11-9-15(10-12-16)13-22(23(27)28)25-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;20-18-9-5-4-8-17(18)19(21,14-6-2-1-3-7-14)15-10-12-16(22)13-11-15;1-7(2)6-8(11)9(12)13-10(3,4)5;;;/h6-17,21,28-30,37H,18-20H2,1-5H3,(H,35,38)(H,36,40);1-12,21-22,26H,13-14H2,(H,25,29)(H,27,28);1-13H,22H2;7-8H,6,11H2,1-5H3;3*1H4/t29-,30?;;;8-;;;/m0..0.../s1
InChIKeyIKYXHOWZRXMZCB-BVHKRDGBSA-N
XLogP18.62
TPSA262.14 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001556.76
LogP ≤ 518.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-amino-4-methylpentanoate;tert-butyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoate;[4-[chloro-(2-chlorophenyl)-phenylmethyl]phenyl]phosphane;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175915425
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175922934
1-chloro-2-[chloro-(4-methylphenyl)-phenylmethyl]benzene;[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-4-methylpentanoate;[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate;(2S)-4-methyl-2-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4,7-dioxoheptanoyl]amino]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoheptanoyl]amino]pentanoic acid
CID 163578883
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate
CID 11433956
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175922917
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-phenylpropan-2-yloxy)phenyl]propanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 159923012
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175876902
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
(2S)-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 15870768
2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 175503031

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-4-methylpentanoate;tert-butyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoate;[4-[chloro-(2-chlorophenyl)-phenylmethyl]phenyl]phosphane;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoic acid;methane?
The IUPAC name of tert-butyl (2S)-2-amino-4-methylpentanoate;tert-butyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoate;[4-[chloro-(2-chlorophenyl)-phenylmethyl]phenyl]phosphane;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoic acid;methane (CID 158729959) is tert-butyl (2S)-2-amino-4-methylpentanoate;tert-butyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoate;[4-[chloro-(2-chlorophenyl)-phenylmethyl]phenyl]phosphane;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoic acid;methane.
What is the SMILES notation for tert-butyl (2S)-2-amino-4-methylpentanoate;tert-butyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoate;[4-[chloro-(2-chlorophenyl)-phenylmethyl]phenyl]phosphane;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoic acid;methane?
The canonical SMILES for tert-butyl (2S)-2-amino-4-methylpentanoate;tert-butyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoate;[4-[chloro-(2-chlorophenyl)-phenylmethyl]phenyl]phosphane;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoic acid;methane is C.C.C.CC(C)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.CC(C)C[C@H](N)C(=O)OC(C)(C)C.O=C(NC(Cc1ccc(O)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.Pc1ccc(C(Cl)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of tert-butyl (2S)-2-amino-4-methylpentanoate;tert-butyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoate;[4-[chloro-(2-chlorophenyl)-phenylmethyl]phenyl]phosphane;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoic acid;methane?
The InChIKey is IKYXHOWZRXMZCB-BVHKRDGBSA-N. The full InChI is InChI=1S/C34H40N2O6.C24H21NO5.C19H15Cl2P.C10H21NO2.3CH4/c1-21(2)18-30(32(39)42-34(3,4)5)35-31(38)29(19-22-14-16-23(37)17-15-22)36-33(40)41-20-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28;26-16-11-9-15(10-12-16)13-22(23(27)28)25-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;20-18-9-5-4-8-17(18)19(21,14-6-2-1-3-7-14)15-10-12-16(22)13-11-15;1-7(2)6-8(11)9(12)13-10(3,4)5;;;/h6-17,21,28-30,37H,18-20H2,1-5H3,(H,35,38)(H,36,40);1-12,21-22,26H,13-14H2,(H,25,29)(H,27,28);1-13H,22H2;7-8H,6,11H2,1-5H3;3*1H4/t29-,30?;;;8-;;;/m0..0.../s1.
What are the key properties of tert-butyl (2S)-2-amino-4-methylpentanoate;tert-butyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoate;[4-[chloro-(2-chlorophenyl)-phenylmethyl]phenyl]phosphane;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoic acid;methane?
tert-butyl (2S)-2-amino-4-methylpentanoate;tert-butyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoate;[4-[chloro-(2-chlorophenyl)-phenylmethyl]phenyl]phosphane;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoic acid;methane has a molecular weight of 1556.76 g/mol, XLogP of 18.62, 22 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-4-methylpentanoate;tert-butyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoate;[4-[chloro-(2-chlorophenyl)-phenylmethyl]phenyl]phosphane;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoic acid;methane is sourced from PubChem (CID 158729959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).