(2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid

C12H16N2O3 — CID 113290562

IUPAC(2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid
SMILESC[C@@H](NC(=O)CCc1cccc(N)c1)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)6-5-9-3-2-4-10(13)7-9/h2-4,7-8H,5-6,13H2,1H3,(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyKITIDXHGWQRQCB-MRVPVSSYSA-N
MW236.27 g/mol
LogP0.79
Rot. Bonds5

About (2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid

(2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid (PubChem CID 113290562) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid
PubChem CID113290562
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid
SMILESC[C@@H](NC(=O)CCc1cccc(N)c1)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)6-5-9-3-2-4-10(13)7-9/h2-4,7-8H,5-6,13H2,1H3,(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyKITIDXHGWQRQCB-MRVPVSSYSA-N
XLogP0.79
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 ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminophenyl)-N-[(2R)-1-hydroxypropan-2-yl]propanamide
CID 107210300
3-(3-aminophenyl)-N-pentan-2-ylpropanamide
CID 43309032
2-[3-(3-aminophenyl)propanoylamino]pentanoic acid
CID 115341301
2-[3-(3-aminophenyl)propanoylamino]-3-methoxypropanoic acid
CID 115341613
3-(3-aminophenyl)-N-(3-methylpentan-2-yl)propanamide
CID 54955617
4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid
CID 115341605
3-(3-aminophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)propanamide
CID 106347887
3-(3-aminophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 115341627
3-(3-aminophenyl)-N-[(1R)-1-(4-bromophenyl)ethyl]propanamide
CID 115341637
3-(3-aminophenyl)-N-(2-methylpropoxy)propanamide
CID 82721321
3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106281036
2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid
CID 119225556

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid (CID 113290562) is (2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid is C[C@@H](NC(=O)CCc1cccc(N)c1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid?
The InChIKey is KITIDXHGWQRQCB-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)6-5-9-3-2-4-10(13)7-9/h2-4,7-8H,5-6,13H2,1H3,(H,14,15)(H,16,17)/t8-/m1/s1.
What are the key properties of (2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid?
(2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid is sourced from PubChem (CID 113290562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).