methyl (2S,3R)-2-[(4-but-2-ynoxycyclohexanecarbonyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

C31H36N2O6 — CID 59323925

IUPACmethyl (2S,3R)-2-[(4-but-2-ynoxycyclohexanecarbonyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCC#CCOC1CCC(C(=O)N[C@H](C(=O)OC)[C@@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C31H36N2O6/c1-4-5-18-38-22-16-14-21(15-17-22)29(34)33-28(30(35)37-3)20(2)32-31(36)39-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27/h6-13,20-22,27-28H,14-19H2,1-3H3,(H,32,36)(H,33,34)/t20-,21?,22?,28+/m1/s1
InChIKeyFQNAZBNQIFETAM-IXUCXVBKSA-N
MW532.64 g/mol
LogP4.17
Rot. Bonds9

About methyl (2S,3R)-2-[(4-but-2-ynoxycyclohexanecarbonyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

methyl (2S,3R)-2-[(4-but-2-ynoxycyclohexanecarbonyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (PubChem CID 59323925) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is methyl (2S,3R)-2-[(4-but-2-ynoxycyclohexanecarbonyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[(4-but-2-ynoxycyclohexanecarbonyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
PubChem CID59323925
Molecular FormulaC31H36N2O6
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC Namemethyl (2S,3R)-2-[(4-but-2-ynoxycyclohexanecarbonyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCC#CCOC1CCC(C(=O)N[C@H](C(=O)OC)[C@@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C31H36N2O6/c1-4-5-18-38-22-16-14-21(15-17-22)29(34)33-28(30(35)37-3)20(2)32-31(36)39-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27/h6-13,20-22,27-28H,14-19H2,1-3H3,(H,32,36)(H,33,34)/t20-,21?,22?,28+/m1/s1
InChIKeyFQNAZBNQIFETAM-IXUCXVBKSA-N
XLogP4.17
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,3R)-2-[(4-but-2-ynoxycyclohexanecarbonyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate 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

methyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 91501008
3-(cyclopropanecarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2-dimethylpropane
CID 142383210
methyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 59323923
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
dimethyl (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanedioate
CID 23651066
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoate
CID 135024259
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypentanoic acid
CID 4712559
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate
CID 75488026
CID 101120722
CID 101120722
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
3-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 156691122
9H-fluoren-9-ylmethyl N-(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamate
CID 106156061

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[(4-but-2-ynoxycyclohexanecarbonyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S,3R)-2-[(4-but-2-ynoxycyclohexanecarbonyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (CID 59323925) is methyl (2S,3R)-2-[(4-but-2-ynoxycyclohexanecarbonyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S,3R)-2-[(4-but-2-ynoxycyclohexanecarbonyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S,3R)-2-[(4-but-2-ynoxycyclohexanecarbonyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is CC#CCOC1CCC(C(=O)N[C@H](C(=O)OC)[C@@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of methyl (2S,3R)-2-[(4-but-2-ynoxycyclohexanecarbonyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The InChIKey is FQNAZBNQIFETAM-IXUCXVBKSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-4-5-18-38-22-16-14-21(15-17-22)29(34)33-28(30(35)37-3)20(2)32-31(36)39-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27/h6-13,20-22,27-28H,14-19H2,1-3H3,(H,32,36)(H,33,34)/t20-,21?,22?,28+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[(4-but-2-ynoxycyclohexanecarbonyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
methyl (2S,3R)-2-[(4-but-2-ynoxycyclohexanecarbonyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate has a molecular weight of 532.64 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[(4-but-2-ynoxycyclohexanecarbonyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 59323925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).