(1S)-2-[(2R)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]cyclopentane-1-carboxylic acid

C20H31NO5S — CID 11718228

IUPAC(1S)-2-[(2R)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]cyclopentane-1-carboxylic acid
SMILESC[C@@H](CSC(=O)[C@@H](C)NC(=O)C1CCCCC1)C(=O)C1CCC[C@@H]1C(=O)O
InChIInChI=1S/C20H31NO5S/c1-12(17(22)15-9-6-10-16(15)19(24)25)11-27-20(26)13(2)21-18(23)14-7-4-3-5-8-14/h12-16H,3-11H2,1-2H3,(H,21,23)(H,24,25)/t12-,13+,15?,16-/m0/s1
InChIKeyCDFQDKMBFJKRTJ-AMFJVREVSA-N
MW397.54 g/mol
LogP3.04
Rot. Bonds8

About (1S)-2-[(2R)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]cyclopentane-1-carboxylic acid

(1S)-2-[(2R)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]cyclopentane-1-carboxylic acid (PubChem CID 11718228) has the molecular formula C20H31NO5S and a molecular weight of 397.54 g/mol. Its IUPAC name is (1S)-2-[(2R)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-[(2R)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]cyclopentane-1-carboxylic acid
PubChem CID11718228
Molecular FormulaC20H31NO5S
Molecular Weight397.54 g/mol
Exact Mass397.19
IUPAC Name(1S)-2-[(2R)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]cyclopentane-1-carboxylic acid
SMILESC[C@@H](CSC(=O)[C@@H](C)NC(=O)C1CCCCC1)C(=O)C1CCC[C@@H]1C(=O)O
InChIInChI=1S/C20H31NO5S/c1-12(17(22)15-9-6-10-16(15)19(24)25)11-27-20(26)13(2)21-18(23)14-7-4-3-5-8-14/h12-16H,3-11H2,1-2H3,(H,21,23)(H,24,25)/t12-,13+,15?,16-/m0/s1
InChIKeyCDFQDKMBFJKRTJ-AMFJVREVSA-N
XLogP3.04
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2R)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of (1S)-2-[(2R)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]cyclopentane-1-carboxylic acid (CID 11718228) is (1S)-2-[(2R)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S)-2-[(2R)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1S)-2-[(2R)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]cyclopentane-1-carboxylic acid is C[C@@H](CSC(=O)[C@@H](C)NC(=O)C1CCCCC1)C(=O)C1CCC[C@@H]1C(=O)O.
What is the InChIKey of (1S)-2-[(2R)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]cyclopentane-1-carboxylic acid?
The InChIKey is CDFQDKMBFJKRTJ-AMFJVREVSA-N. The full InChI is InChI=1S/C20H31NO5S/c1-12(17(22)15-9-6-10-16(15)19(24)25)11-27-20(26)13(2)21-18(23)14-7-4-3-5-8-14/h12-16H,3-11H2,1-2H3,(H,21,23)(H,24,25)/t12-,13+,15?,16-/m0/s1.
What are the key properties of (1S)-2-[(2R)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]cyclopentane-1-carboxylic acid?
(1S)-2-[(2R)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]cyclopentane-1-carboxylic acid has a molecular weight of 397.54 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2R)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11718228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).