(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid

C30H27N3O4S — CID 139824276

IUPAC(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid
SMILESO=C(SC[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2cncnc2)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C30H27N3O4S/c34-28(25(15-21-7-3-1-4-8-21)19-38-30(37)24-9-5-2-6-10-24)33-27(29(35)36)16-22-11-13-23(14-12-22)26-17-31-20-32-18-26/h1-14,17-18,20,25,27H,15-16,19H2,(H,33,34)(H,35,36)/t25-,27+/m1/s1
InChIKeyGBTHHEIQIOGXKI-VPUSJEBWSA-N
MW525.63 g/mol
LogP4.69
Rot. Bonds11

About (2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid

(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid (PubChem CID 139824276) has the molecular formula C30H27N3O4S and a molecular weight of 525.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid
PubChem CID139824276
Molecular FormulaC30H27N3O4S
Molecular Weight525.63 g/mol
Exact Mass525.17
IUPAC Name(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid
SMILESO=C(SC[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2cncnc2)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C30H27N3O4S/c34-28(25(15-21-7-3-1-4-8-21)19-38-30(37)24-9-5-2-6-10-24)33-27(29(35)36)16-22-11-13-23(14-12-22)26-17-31-20-32-18-26/h1-14,17-18,20,25,27H,15-16,19H2,(H,33,34)(H,35,36)/t25-,27+/m1/s1
InChIKeyGBTHHEIQIOGXKI-VPUSJEBWSA-N
XLogP4.69
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-3-yl)phenyl]propanoic acid
CID 139824278
methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate
CID 19604201
methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate
CID 54562179
methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate
CID 19604177
2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
CID 11739812
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate
CID 12962730
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879
(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-3-naphthalen-2-ylpropanoic acid
CID 18596167
2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-[4-(furan-3-yl)phenyl]propanoic acid
CID 19604140
(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 122406305
2-(carbamoylamino)-3-(4-phenylphenyl)propanoic acid
CID 102401839

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid (CID 139824276) is (2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid is O=C(SC[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2cncnc2)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid?
The InChIKey is GBTHHEIQIOGXKI-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H27N3O4S/c34-28(25(15-21-7-3-1-4-8-21)19-38-30(37)24-9-5-2-6-10-24)33-27(29(35)36)16-22-11-13-23(14-12-22)26-17-31-20-32-18-26/h1-14,17-18,20,25,27H,15-16,19H2,(H,33,34)(H,35,36)/t25-,27+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid?
(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid has a molecular weight of 525.63 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid is sourced from PubChem (CID 139824276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).