2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid

C27H32N2O5S — CID 178202939

IUPAC2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid
SMILESCSCCN(CC(=O)O)C(=O)[C@H]1CCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H32N2O5S/c1-35-14-13-29(16-25(30)31)26(32)19-12-6-7-18(19)15-28-27(33)34-17-24-22-10-4-2-8-20(22)21-9-3-5-11-23(21)24/h2-5,8-11,18-19,24H,6-7,12-17H2,1H3,(H,28,33)(H,30,31)/t18-,19-/m0/s1
InChIKeyODHHXLQMEIWNKL-OALUTQOASA-N
MW496.63 g/mol
LogP4.22
Rot. Bonds10

About 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid

2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid (PubChem CID 178202939) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid
PubChem CID178202939
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Name2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid
SMILESCSCCN(CC(=O)O)C(=O)[C@H]1CCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H32N2O5S/c1-35-14-13-29(16-25(30)31)26(32)19-12-6-7-18(19)15-28-27(33)34-17-24-22-10-4-2-8-20(22)21-9-3-5-11-23(21)24/h2-5,8-11,18-19,24H,6-7,12-17H2,1H3,(H,28,33)(H,30,31)/t18-,19-/m0/s1
InChIKeyODHHXLQMEIWNKL-OALUTQOASA-N
XLogP4.22
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid 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

2-[cyclopropylmethyl-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]acetic acid
CID 178194077
2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid
CID 178199257
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid
CID 178193517
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-methylamino]oxyacetic acid
CID 178192112
2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-propylamino]acetic acid
CID 178198194
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178195541
4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid
CID 178198425
2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-(2-hydroxyethyl)amino]acetic acid
CID 178196151
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]hexanoic acid
CID 178192367
3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid
CID 178199406

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid?
The IUPAC name of 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid (CID 178202939) is 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid?
The canonical SMILES for 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid is CSCCN(CC(=O)O)C(=O)[C@H]1CCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid?
The InChIKey is ODHHXLQMEIWNKL-OALUTQOASA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-35-14-13-29(16-25(30)31)26(32)19-12-6-7-18(19)15-28-27(33)34-17-24-22-10-4-2-8-20(22)21-9-3-5-11-23(21)24/h2-5,8-11,18-19,24H,6-7,12-17H2,1H3,(H,28,33)(H,30,31)/t18-,19-/m0/s1.
What are the key properties of 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid?
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid has a molecular weight of 496.63 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid is sourced from PubChem (CID 178202939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).