(2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid

C18H20N2O4S — CID 119238490

IUPAC(2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cccc(NC(=O)CCCc2cccs2)c1)C(=O)O
InChIInChI=1S/C18H20N2O4S/c1-12(18(23)24)19-17(22)13-5-2-6-14(11-13)20-16(21)9-3-7-15-8-4-10-25-15/h2,4-6,8,10-12H,3,7,9H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t12-/m0/s1
InChIKeyWFWJBJSBLUSPAT-LBPRGKRZSA-N
MW360.44 g/mol
LogP2.91
Rot. Bonds8

About (2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid

(2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid (PubChem CID 119238490) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is (2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid
PubChem CID119238490
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name(2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cccc(NC(=O)CCCc2cccs2)c1)C(=O)O
InChIInChI=1S/C18H20N2O4S/c1-12(18(23)24)19-17(22)13-5-2-6-14(11-13)20-16(21)9-3-7-15-8-4-10-25-15/h2,4-6,8,10-12H,3,7,9H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t12-/m0/s1
InChIKeyWFWJBJSBLUSPAT-LBPRGKRZSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid with MolForge

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Related Compounds

N-(3-benzoylphenyl)-4-thiophen-2-ylbutanamide
CID 47092796
N-(2-amino-2-methylpropyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride
CID 119629762
N-(2-aminoethyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride
CID 119384896
N-(3-methyl-2-pyridinyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 52723792
N-(4-methyl-2-pyridinyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 52723788
N-(1H-pyrazol-4-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 52723262
N-(3-iodophenyl)-4-thiophen-2-ylbutanamide
CID 7688853
N-(3-chlorophenyl)-4-thiophen-2-ylbutanamide
CID 4820268
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 55965735
N-[(4-methylsulfonylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 55961656
N-(4-aminocyclohexyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride
CID 119478213
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 55966793

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid (CID 119238490) is (2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid is C[C@H](NC(=O)c1cccc(NC(=O)CCCc2cccs2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid?
The InChIKey is WFWJBJSBLUSPAT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-12(18(23)24)19-17(22)13-5-2-6-14(11-13)20-16(21)9-3-7-15-8-4-10-25-15/h2,4-6,8,10-12H,3,7,9H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid?
(2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid has a molecular weight of 360.44 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119238490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).