(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoic acid

C23H23NO3S2 — CID 11487116

IUPAC(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2cccs2)cc1)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIInChI=1S/C23H23NO3S2/c25-22(19(15-28)13-16-5-2-1-3-6-16)24-20(23(26)27)14-17-8-10-18(11-9-17)21-7-4-12-29-21/h1-12,19-20,28H,13-15H2,(H,24,25)(H,26,27)/t19-,20+/m1/s1
InChIKeyUECJWMLSNVCCQE-UXHICEINSA-N
MW425.58 g/mol
LogP4.32
Rot. Bonds9

About (2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoic acid

(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoic acid (PubChem CID 11487116) has the molecular formula C23H23NO3S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoic acid
PubChem CID11487116
Molecular FormulaC23H23NO3S2
Molecular Weight425.58 g/mol
Exact Mass425.11
IUPAC Name(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2cccs2)cc1)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIInChI=1S/C23H23NO3S2/c25-22(19(15-28)13-16-5-2-1-3-6-16)24-20(23(26)27)14-17-8-10-18(11-9-17)21-7-4-12-29-21/h1-12,19-20,28H,13-15H2,(H,24,25)(H,26,27)/t19-,20+/m1/s1
InChIKeyUECJWMLSNVCCQE-UXHICEINSA-N
XLogP4.32
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Temocaprilat
CID 443151
N-{3-[4-(4-Phenylthiophen-2-Yl)phenyl]propanoyl}-L-Alpha-Glutamyl-L-Alpha-Glutamyl-Amide
CID 46861563
N~2~-{3-[4-(4-Phenylthiophen-2-Yl)phenyl]propanoyl}-L-Glutaminyl-L-Alpha-Glutamine
CID 50991592
MMP Inhibitor, 3
CID 50991679
Inhibitor, 10
CID 50991770
(S)-3-Biphenyl-4-yl-2-((R)-2-mercapto-3-phenyl-propionylamino)-propionic acid
CID 44377139
Inhibitor, 19
CID 70701993
(2S)-3-(4-phenylphenyl)-2-[[(2S)-2-sulfanylbutanoyl]amino]propanoic acid
CID 44455016
(2S)-3-[[1,1'-Biphenyl]-4-yl]-2-[(2S)-4-methyl-2-sulfanylpentanamido]propanoic acid
CID 44455430
2-[1-[2-Oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid
CID 2738305
(S)-2-{[1-((S)-2-Mercapto-3-methyl-1-oxo-butylamino)-cyclopentanecarbonyl]-amino}-3-(4-thiophen-3-yl-phenyl)-propionic acid
CID 44348890
(1S,2S)-2-Thiophen-2-yl-cyclopropanecarboxylic acid [(R)-2-hydroxy-1-(4'-methyl-biphenyl-4-yl)-ethyl]-amide
CID 51348522

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoic acid (CID 11487116) is (2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoic acid is O=C(N[C@@H](Cc1ccc(-c2cccs2)cc1)C(=O)O)[C@@H](CS)Cc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoic acid?
The InChIKey is UECJWMLSNVCCQE-UXHICEINSA-N. The full InChI is InChI=1S/C23H23NO3S2/c25-22(19(15-28)13-16-5-2-1-3-6-16)24-20(23(26)27)14-17-8-10-18(11-9-17)21-7-4-12-29-21/h1-12,19-20,28H,13-15H2,(H,24,25)(H,26,27)/t19-,20+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoic acid?
(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoic acid has a molecular weight of 425.58 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoic acid is sourced from PubChem (CID 11487116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).