(2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid

C15H20N2O4 — CID 119238260

IUPAC(2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid
SMILESCC(=O)NC(CC(=O)N[C@@H](C)C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C15H20N2O4/c1-9-4-6-12(7-5-9)13(17-11(3)18)8-14(19)16-10(2)15(20)21/h4-7,10,13H,8H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,13?/m0/s1
InChIKeySRGBFBSPMMOSRU-NKUHCKNESA-N
MW292.34 g/mol
LogP1.15
Rot. Bonds6

About (2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid

(2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid (PubChem CID 119238260) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is (2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid
PubChem CID119238260
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name(2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid
SMILESCC(=O)NC(CC(=O)N[C@@H](C)C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C15H20N2O4/c1-9-4-6-12(7-5-9)13(17-11(3)18)8-14(19)16-10(2)15(20)21/h4-7,10,13H,8H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,13?/m0/s1
InChIKeySRGBFBSPMMOSRU-NKUHCKNESA-N
XLogP1.15
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)propanamide
CID 33275005
2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 119188374
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate
CID 46690699
(3R)-3-acetamido-N-[(1R)-1-cyclopropylethyl]-3-(4-methylphenyl)propanamide
CID 30796495
2-[3-(4-methylphenyl)pentanoylamino]propanoic acid
CID 119225866
3-acetamido-N-(1-amino-1-oxopropan-2-yl)-3-(4-chlorophenyl)propanamide
CID 134045689
3-acetamido-N-(3-aminobutyl)-3-(4-methylphenyl)propanamide
CID 119498760
(3R)-3-acetamido-N-(4-methylphenyl)-3-phenylpropanamide
CID 2664823
3-acetamido-N-(3,5-dimethylphenyl)-3-(4-methylphenyl)propanamide
CID 51195095
3-acetamido-N-methyl-3-(4-methylphenyl)-N-(2-methylpropyl)propanamide
CID 134058928
(3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 8750784

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid (CID 119238260) is (2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid is CC(=O)NC(CC(=O)N[C@@H](C)C(=O)O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid?
The InChIKey is SRGBFBSPMMOSRU-NKUHCKNESA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9-4-6-12(7-5-9)13(17-11(3)18)8-14(19)16-10(2)15(20)21/h4-7,10,13H,8H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,13?/m0/s1.
What are the key properties of (2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid?
(2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 119238260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).