tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate

C33H38N2O5 — CID 162703992

IUPACtert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H38N2O5/c1-22(31(37)40-33(2,3)4)34(5)30(36)29(20-23-14-8-7-9-15-23)35(6)32(38)39-21-28-26-18-12-10-16-24(26)25-17-11-13-19-27(25)28/h7-19,22,28-29H,20-21H2,1-6H3/t22-,29-/m0/s1
InChIKeySDFZKIANGSUKEA-ZTOMLWHTSA-N
MW542.68 g/mol
LogP5.67
Rot. Bonds8

About tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate

tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate (PubChem CID 162703992) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate
PubChem CID162703992
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H38N2O5/c1-22(31(37)40-33(2,3)4)34(5)30(36)29(20-23-14-8-7-9-15-23)35(6)32(38)39-21-28-26-18-12-10-16-24(26)25-17-11-13-19-27(25)28/h7-19,22,28-29H,20-21H2,1-6H3/t22-,29-/m0/s1
InChIKeySDFZKIANGSUKEA-ZTOMLWHTSA-N
XLogP5.67
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate
CID 155695392
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 172915965
tert-butyl 4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
CID 175492314
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73090543
(2,3,4,5,6-pentafluorophenyl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoate
CID 146680015
tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate
CID 155695182
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid
CID 155695169
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate
CID 155135625
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 164977524
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid
CID 177277701

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate (CID 162703992) is tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate is C[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate?
The InChIKey is SDFZKIANGSUKEA-ZTOMLWHTSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-22(31(37)40-33(2,3)4)34(5)30(36)29(20-23-14-8-7-9-15-23)35(6)32(38)39-21-28-26-18-12-10-16-24(26)25-17-11-13-19-27(25)28/h7-19,22,28-29H,20-21H2,1-6H3/t22-,29-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate?
tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate has a molecular weight of 542.68 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate is sourced from PubChem (CID 162703992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).