(2R)-2-(N-[2-[(2-phenylacetyl)amino]acetyl]anilino)-3-sulfanylpropanoic acid

C19H20N2O4S — CID 91506487

IUPAC(2R)-2-(N-[2-[(2-phenylacetyl)amino]acetyl]anilino)-3-sulfanylpropanoic acid
SMILESO=C(Cc1ccccc1)NCC(=O)N(c1ccccc1)[C@@H](CS)C(=O)O
InChIInChI=1S/C19H20N2O4S/c22-17(11-14-7-3-1-4-8-14)20-12-18(23)21(16(13-26)19(24)25)15-9-5-2-6-10-15/h1-10,16,26H,11-13H2,(H,20,22)(H,24,25)/t16-/m0/s1
InChIKeyGBSHTVDNMCZERG-INIZCTEOSA-N
MW372.45 g/mol
LogP1.76
Rot. Bonds8

About (2R)-2-(N-[2-[(2-phenylacetyl)amino]acetyl]anilino)-3-sulfanylpropanoic acid

(2R)-2-(N-[2-[(2-phenylacetyl)amino]acetyl]anilino)-3-sulfanylpropanoic acid (PubChem CID 91506487) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (2R)-2-(N-[2-[(2-phenylacetyl)amino]acetyl]anilino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(N-[2-[(2-phenylacetyl)amino]acetyl]anilino)-3-sulfanylpropanoic acid
PubChem CID91506487
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(2R)-2-(N-[2-[(2-phenylacetyl)amino]acetyl]anilino)-3-sulfanylpropanoic acid
SMILESO=C(Cc1ccccc1)NCC(=O)N(c1ccccc1)[C@@H](CS)C(=O)O
InChIInChI=1S/C19H20N2O4S/c22-17(11-14-7-3-1-4-8-14)20-12-18(23)21(16(13-26)19(24)25)15-9-5-2-6-10-15/h1-10,16,26H,11-13H2,(H,20,22)(H,24,25)/t16-/m0/s1
InChIKeyGBSHTVDNMCZERG-INIZCTEOSA-N
XLogP1.76
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.76
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

N-[2-(dipropylamino)-2-oxoethyl]-2-phenylacetamide
CID 78784642
N-[2-(N-methylanilino)-2-oxoethyl]-3-phenylpropanamide
CID 112996270
(2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid
CID 151199694
2-phenyl-N-[[(2-phenylacetyl)amino]methyl]acetamide
CID 13210427
(2R)-2-[benzyl(fluoro)amino]-3-sulfanylpropanoic acid
CID 118384388
methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate
CID 57250956
(2S)-2-amino-3-phenylpropanoic acid;2-[(2-phenylacetyl)amino]acetic acid
CID 160773288
(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid
CID 40551618
methylphosphane;N-(2-oxopropyl)-2-phenylacetamide
CID 161423403
N-(2-bromoprop-2-enyl)-2-phenylacetamide
CID 115594657
N,2-diphenyl-N-(2-phenylacetyl)acetamide
CID 23298384
N-(1-phenyl-3-sulfanylpropan-2-yl)benzamide
CID 23344907

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[2-[(2-phenylacetyl)amino]acetyl]anilino)-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(N-[2-[(2-phenylacetyl)amino]acetyl]anilino)-3-sulfanylpropanoic acid (CID 91506487) is (2R)-2-(N-[2-[(2-phenylacetyl)amino]acetyl]anilino)-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(N-[2-[(2-phenylacetyl)amino]acetyl]anilino)-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(N-[2-[(2-phenylacetyl)amino]acetyl]anilino)-3-sulfanylpropanoic acid is O=C(Cc1ccccc1)NCC(=O)N(c1ccccc1)[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-(N-[2-[(2-phenylacetyl)amino]acetyl]anilino)-3-sulfanylpropanoic acid?
The InChIKey is GBSHTVDNMCZERG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N2O4S/c22-17(11-14-7-3-1-4-8-14)20-12-18(23)21(16(13-26)19(24)25)15-9-5-2-6-10-15/h1-10,16,26H,11-13H2,(H,20,22)(H,24,25)/t16-/m0/s1.
What are the key properties of (2R)-2-(N-[2-[(2-phenylacetyl)amino]acetyl]anilino)-3-sulfanylpropanoic acid?
(2R)-2-(N-[2-[(2-phenylacetyl)amino]acetyl]anilino)-3-sulfanylpropanoic acid has a molecular weight of 372.45 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-[2-[(2-phenylacetyl)amino]acetyl]anilino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 91506487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).