cis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic acid

C17H23NO4S — CID 123426633

IUPACcis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic acid
SMILESO=C(NCCC[C@@]1(C(=O)O)CCC[C@@H]1S)OCc1ccccc1
InChIInChI=1S/C17H23NO4S/c19-15(20)17(9-4-8-14(17)23)10-5-11-18-16(21)22-12-13-6-2-1-3-7-13/h1-3,6-7,14,23H,4-5,8-12H2,(H,18,21)(H,19,20)/t14-,17-/m0/s1
InChIKeyDBQCPGTXTDOYHW-YOEHRIQHSA-N
MW337.44 g/mol
LogP3.25
Rot. Bonds7

About cis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic acid

cis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic acid (PubChem CID 123426633) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is cis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic acid
PubChem CID123426633
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Namecis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic acid
SMILESO=C(NCCC[C@@]1(C(=O)O)CCC[C@@H]1S)OCc1ccccc1
InChIInChI=1S/C17H23NO4S/c19-15(20)17(9-4-8-14(17)23)10-5-11-18-16(21)22-12-13-6-2-1-3-7-13/h1-3,6-7,14,23H,4-5,8-12H2,(H,18,21)(H,19,20)/t14-,17-/m0/s1
InChIKeyDBQCPGTXTDOYHW-YOEHRIQHSA-N
XLogP3.25
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze cis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic 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-methylsulfonyloxy-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylic acid
CID 87196310
benzyl 2-acetylsulfanyl-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylate
CID 87574669
benzyl N-[3-(1-aminocyclopropyl)propyl]carbamate
CID 168763212
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
CID 22149896
benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate
CID 122390563
cis-(1S,2R)-1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid
CID 87573771
1-(phenylmethoxycarbonylaminomethyl)cyclopentane-1-carboxylic acid
CID 69223765
benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate
CID 11581231
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic acid (CID 123426633) is cis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic acid is O=C(NCCC[C@@]1(C(=O)O)CCC[C@@H]1S)OCc1ccccc1.
What is the InChIKey of cis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic acid?
The InChIKey is DBQCPGTXTDOYHW-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H23NO4S/c19-15(20)17(9-4-8-14(17)23)10-5-11-18-16(21)22-12-13-6-2-1-3-7-13/h1-3,6-7,14,23H,4-5,8-12H2,(H,18,21)(H,19,20)/t14-,17-/m0/s1.
What are the key properties of cis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic acid?
cis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic acid has a molecular weight of 337.44 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 123426633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).