2-(N-[(1S,2R)-2-sulfanylcyclohexanecarbonyl]anilino)acetic acid

C15H19NO3S — CID 20642356

IUPAC2-(N-[(1S,2R)-2-sulfanylcyclohexanecarbonyl]anilino)acetic acid
SMILESO=C(O)CN(C(=O)[C@@H]1CCCC[C@H]1S)c1ccccc1
InChIInChI=1S/C15H19NO3S/c17-14(18)10-16(11-6-2-1-3-7-11)15(19)12-8-4-5-9-13(12)20/h1-3,6-7,12-13,20H,4-5,8-10H2,(H,17,18)/t12-,13-/m1/s1
InChIKeySMAAVMNTTZFUBD-CHWSQXEVSA-N
MW293.39 g/mol
LogP2.59
Rot. Bonds4

About 2-(N-[(1S,2R)-2-sulfanylcyclohexanecarbonyl]anilino)acetic acid

2-(N-[(1S,2R)-2-sulfanylcyclohexanecarbonyl]anilino)acetic acid (PubChem CID 20642356) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-(N-[(1S,2R)-2-sulfanylcyclohexanecarbonyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(N-[(1S,2R)-2-sulfanylcyclohexanecarbonyl]anilino)acetic acid
PubChem CID20642356
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-(N-[(1S,2R)-2-sulfanylcyclohexanecarbonyl]anilino)acetic acid
SMILESO=C(O)CN(C(=O)[C@@H]1CCCC[C@H]1S)c1ccccc1
InChIInChI=1S/C15H19NO3S/c17-14(18)10-16(11-6-2-1-3-7-11)15(19)12-8-4-5-9-13(12)20/h1-3,6-7,12-13,20H,4-5,8-10H2,(H,17,18)/t12-,13-/m1/s1
InChIKeySMAAVMNTTZFUBD-CHWSQXEVSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid
CID 51863308
2-(N-[(2S)-pyrrolidine-2-carbonyl]anilino)acetic acid
CID 61160891
2-[N-(pyrrolidine-3-carbonyl)anilino]acetic acid
CID 63007265
2-[4-chloro-N-(cycloheptanecarbonyl)anilino]acetic acid
CID 62586659
2-[ethyl(phenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 113360944
N-ethyl-2-(hydroxymethyl)-N-phenylcyclohexane-1-carboxamide
CID 82121758
2-[N-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)anilino]acetic acid
CID 66397245
2-[N-(bicyclo[2.2.1]heptane-2-carbonyl)-4-hydroxyanilino]acetic acid
CID 60831127
2-(N-[(2R)-1,4-dioxane-2-carbonyl]anilino)acetic acid
CID 93332772
2-[N-(cyclopropanecarbonyl)-4-fluoroanilino]acetic acid
CID 28765585
N-ethyl-N-phenylcyclohexanecarboxamide
CID 3884538
2-[N-(cyclohexylmethyl)anilino]acetic acid
CID 60839263

Frequently Asked Questions

What is the IUPAC name of 2-(N-[(1S,2R)-2-sulfanylcyclohexanecarbonyl]anilino)acetic acid?
The IUPAC name of 2-(N-[(1S,2R)-2-sulfanylcyclohexanecarbonyl]anilino)acetic acid (CID 20642356) is 2-(N-[(1S,2R)-2-sulfanylcyclohexanecarbonyl]anilino)acetic acid.
What is the SMILES notation for 2-(N-[(1S,2R)-2-sulfanylcyclohexanecarbonyl]anilino)acetic acid?
The canonical SMILES for 2-(N-[(1S,2R)-2-sulfanylcyclohexanecarbonyl]anilino)acetic acid is O=C(O)CN(C(=O)[C@@H]1CCCC[C@H]1S)c1ccccc1.
What is the InChIKey of 2-(N-[(1S,2R)-2-sulfanylcyclohexanecarbonyl]anilino)acetic acid?
The InChIKey is SMAAVMNTTZFUBD-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-14(18)10-16(11-6-2-1-3-7-11)15(19)12-8-4-5-9-13(12)20/h1-3,6-7,12-13,20H,4-5,8-10H2,(H,17,18)/t12-,13-/m1/s1.
What are the key properties of 2-(N-[(1S,2R)-2-sulfanylcyclohexanecarbonyl]anilino)acetic acid?
2-(N-[(1S,2R)-2-sulfanylcyclohexanecarbonyl]anilino)acetic acid has a molecular weight of 293.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(1S,2R)-2-sulfanylcyclohexanecarbonyl]anilino)acetic acid is sourced from PubChem (CID 20642356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).