(2S)-2-[2-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoic acid

C16H21NO3S — CID 40803108

IUPAC(2S)-2-[2-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoic acid
SMILESC[C@H](Sc1ccccc1NC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C16H21NO3S/c1-11(16(19)20)21-14-10-6-5-9-13(14)17-15(18)12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyCYYCNLBOQJVLPJ-NSHDSACASA-N
MW307.41 g/mol
LogP3.77
Rot. Bonds5

About (2S)-2-[2-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoic acid

(2S)-2-[2-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoic acid (PubChem CID 40803108) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is (2S)-2-[2-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoic acid
PubChem CID40803108
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name(2S)-2-[2-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoic acid
SMILESC[C@H](Sc1ccccc1NC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C16H21NO3S/c1-11(16(19)20)21-14-10-6-5-9-13(14)17-15(18)12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyCYYCNLBOQJVLPJ-NSHDSACASA-N
XLogP3.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 94624117
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2-(cycloheptanecarbonylamino)benzoic acid
CID 55091870
N-[2-[1-(methylamino)ethyl]phenyl]cyclobutanecarboxamide
CID 43507972
N-[2-[1-(ethylamino)ethyl]phenyl]cyclohexanecarboxamide
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N-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 119798016
N-(2-ethylphenyl)cyclopentanecarboxamide
CID 897142
1-[2-(cyclohexanecarbonylamino)anilino]ethylidene-dimethylazanium
CID 21440518
N-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide
CID 114304919
4-propan-2-yl-N-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide
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CID 1228174

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-[2-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoic acid (CID 40803108) is (2S)-2-[2-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-[2-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-[2-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoic acid is C[C@H](Sc1ccccc1NC(=O)C1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoic acid?
The InChIKey is CYYCNLBOQJVLPJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H21NO3S/c1-11(16(19)20)21-14-10-6-5-9-13(14)17-15(18)12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[2-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoic acid?
(2S)-2-[2-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoic acid has a molecular weight of 307.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 40803108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).