(2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid

C18H20N2O4S — CID 120614324

IUPAC(2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cccc(NC(=O)c2cccs2)c1)C(=O)O
InChIInChI=1S/C18H20N2O4S/c1-2-3-8-14(18(23)24)20-16(21)12-6-4-7-13(11-12)19-17(22)15-9-5-10-25-15/h4-7,9-11,14H,2-3,8H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t14-/m0/s1
InChIKeyJZVLNDVTJLTFHT-AWEZNQCLSA-N
MW360.44 g/mol
LogP3.37
Rot. Bonds8

About (2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid

(2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid (PubChem CID 120614324) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is (2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid
PubChem CID120614324
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name(2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cccc(NC(=O)c2cccs2)c1)C(=O)O
InChIInChI=1S/C18H20N2O4S/c1-2-3-8-14(18(23)24)20-16(21)12-6-4-7-13(11-12)19-17(22)15-9-5-10-25-15/h4-7,9-11,14H,2-3,8H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t14-/m0/s1
InChIKeyJZVLNDVTJLTFHT-AWEZNQCLSA-N
XLogP3.37
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(thiophene-2-carbonylamino)propanoylamino]hexanoic acid
CID 43469860
2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120537960
tert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate
CID 97098299
N-[3-(1-methoxypropan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 18161069
(2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid
CID 120615307
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912
(2S)-2-[(4-benzamidobenzoyl)amino]hexanoic acid
CID 120614965
dimethyl-[(2S)-2-phenyl-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]ethyl]azanium
CID 8938021
(2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid
CID 120614154
N-[3-[(3-propoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 34368537
(2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120614981
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888749

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid (CID 120614324) is (2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1cccc(NC(=O)c2cccs2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid?
The InChIKey is JZVLNDVTJLTFHT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-2-3-8-14(18(23)24)20-16(21)12-6-4-7-13(11-12)19-17(22)15-9-5-10-25-15/h4-7,9-11,14H,2-3,8H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid?
(2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid has a molecular weight of 360.44 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 120614324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).