2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid

C14H18N2O4 — CID 11265903

IUPAC2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
SMILESCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C14H18N2O4/c1-2-12(17)16-11(14(20)15-9-13(18)19)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,15,20)(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyYDWICWBRELSGRL-NSHDSACASA-N
MW278.31 g/mol
LogP0.32
Rot. Bonds7

About 2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid

2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid (PubChem CID 11265903) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
PubChem CID11265903
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
SMILESCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C14H18N2O4/c1-2-12(17)16-11(14(20)15-9-13(18)19)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,15,20)(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyYDWICWBRELSGRL-NSHDSACASA-N
XLogP0.32
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441
2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid
CID 176980947
N-(1-hydrazinyl-1-oxo-3-phenylpropan-2-yl)propanamide
CID 4268964
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
2-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 70669722
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14409834
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463169
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
N-[(2S)-3-oxo-1-phenylpentan-2-yl]propanamide
CID 67616558
3-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18237804
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid (CID 11265903) is 2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid is CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid?
The InChIKey is YDWICWBRELSGRL-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-12(17)16-11(14(20)15-9-13(18)19)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,15,20)(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of 2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid?
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid has a molecular weight of 278.31 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid is sourced from PubChem (CID 11265903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).