tert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate

C29H37NO6 — CID 11179458

IUPACtert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate
SMILESCC(C)C[C@H](OC(=O)[C@H](C)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C29H37NO6/c1-18(2)15-25(27(32)36-29(4,5)6)35-26(31)19(3)16-30-28(33)34-17-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,18-19,24-25H,15-17H2,1-6H3,(H,30,33)/t19-,25+/m1/s1
InChIKeyWMWUGJAQLLUHHS-CLOONOSVSA-N
MW495.62 g/mol
LogP5.46
Rot. Bonds9

About tert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate

tert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate (PubChem CID 11179458) has the molecular formula C29H37NO6 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate
PubChem CID11179458
Molecular FormulaC29H37NO6
Molecular Weight495.62 g/mol
Exact Mass495.26
IUPAC Nametert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate
SMILESCC(C)C[C@H](OC(=O)[C@H](C)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C29H37NO6/c1-18(2)15-25(27(32)36-29(4,5)6)35-26(31)19(3)16-30-28(33)34-17-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,18-19,24-25H,15-17H2,1-6H3,(H,30,33)/t19-,25+/m1/s1
InChIKeyWMWUGJAQLLUHHS-CLOONOSVSA-N
XLogP5.46
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate 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

tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
tert-butyl (2E,5S,6R,7E)-5-[(2S)-2-[(2R)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methylpropanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate
CID 11343483
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122173621
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate
CID 90987008
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 11773868
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid
CID 166644004
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propylsulfanylpropanoate
CID 123300059
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoic acid
CID 130275173
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate
CID 54771632
tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate
CID 75365719

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate (CID 11179458) is tert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate is CC(C)C[C@H](OC(=O)[C@H](C)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate?
The InChIKey is WMWUGJAQLLUHHS-CLOONOSVSA-N. The full InChI is InChI=1S/C29H37NO6/c1-18(2)15-25(27(32)36-29(4,5)6)35-26(31)19(3)16-30-28(33)34-17-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,18-19,24-25H,15-17H2,1-6H3,(H,30,33)/t19-,25+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate?
tert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate has a molecular weight of 495.62 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate is sourced from PubChem (CID 11179458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).