(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid

C17H24N2O4S — CID 71414764

IUPAC(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)CS)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O4S/c1-11(2)8-13(18-15(20)10-24)16(21)19-14(17(22)23)9-12-6-4-3-5-7-12/h3-7,11,13-14,24H,8-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t13-,14+/m0/s1
InChIKeyBQXADZPBYAJPEH-UONOGXRCSA-N
MW352.46 g/mol
LogP1.26
Rot. Bonds9

About (2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 71414764) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is (2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
PubChem CID71414764
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)CS)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O4S/c1-11(2)8-13(18-15(20)10-24)16(21)19-14(17(22)23)9-12-6-4-3-5-7-12/h3-7,11,13-14,24H,8-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t13-,14+/m0/s1
InChIKeyBQXADZPBYAJPEH-UONOGXRCSA-N
XLogP1.26
TPSA95.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 10231061
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22705435
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 22705318
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18237827
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18299631
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250707
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 10200582
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid (CID 71414764) is (2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](NC(=O)CS)C(=O)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is BQXADZPBYAJPEH-UONOGXRCSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-11(2)8-13(18-15(20)10-24)16(21)19-14(17(22)23)9-12-6-4-3-5-7-12/h3-7,11,13-14,24H,8-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t13-,14+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 352.46 g/mol, XLogP of 1.26, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 71414764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).