(2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid

C15H21NO3S — CID 142708966

IUPAC(2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid
SMILESCCCCCc1ccccc1C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-2-3-4-7-11-8-5-6-9-12(11)14(17)16-13(10-20)15(18)19/h5-6,8-9,13,20H,2-4,7,10H2,1H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyHVHQAUCCVKGPRS-ZDUSSCGKSA-N
MW295.40 g/mol
LogP2.53
Rot. Bonds8

About (2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid

(2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid (PubChem CID 142708966) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid
PubChem CID142708966
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid
SMILESCCCCCc1ccccc1C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-2-3-4-7-11-8-5-6-9-12(11)14(17)16-13(10-20)15(18)19/h5-6,8-9,13,20H,2-4,7,10H2,1H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyHVHQAUCCVKGPRS-ZDUSSCGKSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid
CID 87371235
(2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid
CID 87371983
2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 175133193
(2R)-2-[(2-chlorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708990
2-[[2-[2-(methylamino)ethyl]benzoyl]amino]butanoic acid
CID 104547663
2-[(2-phenylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 87373520
2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid
CID 16775410
2-[(2-fluorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 16778206
CID 159889030
CID 159889030
2-dodecylbenzenecarbothioic S-acid
CID 19748613
azane;2-octylbenzoic acid
CID 70171834
2-butyl-N-phenylbenzamide
CID 3695058

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid (CID 142708966) is (2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid is CCCCCc1ccccc1C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is HVHQAUCCVKGPRS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-2-3-4-7-11-8-5-6-9-12(11)14(17)16-13(10-20)15(18)19/h5-6,8-9,13,20H,2-4,7,10H2,1H3,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid?
(2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 142708966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).