3-(2-aminopropanoylamino)-3-phenylpropanoic acid

C12H16N2O3 — CID 61159315

IUPAC3-(2-aminopropanoylamino)-3-phenylpropanoic acid
SMILESCC(N)C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O3/c1-8(13)12(17)14-10(7-11(15)16)9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyOIRSMPGTWBPWAN-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.67
Rot. Bonds5

About 3-(2-aminopropanoylamino)-3-phenylpropanoic acid

3-(2-aminopropanoylamino)-3-phenylpropanoic acid (PubChem CID 61159315) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(2-aminopropanoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-aminopropanoylamino)-3-phenylpropanoic acid
PubChem CID61159315
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-(2-aminopropanoylamino)-3-phenylpropanoic acid
SMILESCC(N)C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O3/c1-8(13)12(17)14-10(7-11(15)16)9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyOIRSMPGTWBPWAN-UHFFFAOYSA-N
XLogP0.67
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 129249183
3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 61159314
2-amino-N-(2-hydroxy-1-phenylethyl)propanamide
CID 63183565
(2R)-2-amino-N-(3-methyl-1-phenylbutyl)propanamide
CID 78972266
3-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 61156736
3-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-phenylpropanoic acid
CID 61202418
N-[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-2-phenylethyl]-2,3-dimethyl-2-propan-2-ylbutanamide
CID 146220012
(2S)-2-(2-aminopropanoylamino)-2-phenylacetic acid
CID 103871003
3-phenyl-3-(2-thiophen-3-ylpropanoylamino)propanoic acid
CID 75513225
3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61159316
(2S)-2-amino-N-(2-amino-2-oxo-1-phenylethyl)propanamide
CID 119276132
(2R)-2-amino-N-(2-methyl-1-phenylpropyl)propanamide;hydrochloride
CID 119273389

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropanoylamino)-3-phenylpropanoic acid?
The IUPAC name of 3-(2-aminopropanoylamino)-3-phenylpropanoic acid (CID 61159315) is 3-(2-aminopropanoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(2-aminopropanoylamino)-3-phenylpropanoic acid?
The canonical SMILES for 3-(2-aminopropanoylamino)-3-phenylpropanoic acid is CC(N)C(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-aminopropanoylamino)-3-phenylpropanoic acid?
The InChIKey is OIRSMPGTWBPWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(13)12(17)14-10(7-11(15)16)9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 3-(2-aminopropanoylamino)-3-phenylpropanoic acid?
3-(2-aminopropanoylamino)-3-phenylpropanoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropanoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 61159315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).