3-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-phenylpropanoic acid

C13H17N3O4 — CID 61202418

IUPAC3-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-phenylpropanoic acid
SMILESCC(NC(=O)NC(CC(=O)O)c1ccccc1)C(N)=O
InChIInChI=1S/C13H17N3O4/c1-8(12(14)19)15-13(20)16-10(7-11(17)18)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H2,14,19)(H,17,18)(H2,15,16,20)
InChIKeyPPDFXDKDHASJFA-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.38
Rot. Bonds6

About 3-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-phenylpropanoic acid

3-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-phenylpropanoic acid (PubChem CID 61202418) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-phenylpropanoic acid
PubChem CID61202418
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-phenylpropanoic acid
SMILESCC(NC(=O)NC(CC(=O)O)c1ccccc1)C(N)=O
InChIInChI=1S/C13H17N3O4/c1-8(12(14)19)15-13(20)16-10(7-11(17)18)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H2,14,19)(H,17,18)(H2,15,16,20)
InChIKeyPPDFXDKDHASJFA-UHFFFAOYSA-N
XLogP0.38
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 61159315
(3R)-3-(tert-butylcarbamoylamino)-3-phenylpropanoic acid
CID 28785757
(3R)-3-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 129249183
3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 61159314
3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61159316
1-[(1R)-2-hydroxy-1-phenylethyl]-3-propan-2-ylurea
CID 103763270
2-(1-phenylbutylamino)propanamide
CID 43401102
3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
CID 174330958
3-[2-(dimethylamino)ethylcarbamoylamino]-3-phenylpropanoic acid
CID 61188146
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3R)-3-phenyl-3-(thiophene-2-carbonylamino)propanoic acid
CID 969744

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-phenylpropanoic acid (CID 61202418) is 3-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-phenylpropanoic acid is CC(NC(=O)NC(CC(=O)O)c1ccccc1)C(N)=O.
What is the InChIKey of 3-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is PPDFXDKDHASJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(12(14)19)15-13(20)16-10(7-11(17)18)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H2,14,19)(H,17,18)(H2,15,16,20).
What are the key properties of 3-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-phenylpropanoic acid?
3-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.38, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 61202418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).