2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid

C11H14N2O3 — CID 23405622

IUPAC2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid
SMILESC[C@@H](N)CC(=O)c1cccc(C(=O)O)c1N
InChIInChI=1S/C11H14N2O3/c1-6(12)5-9(14)7-3-2-4-8(10(7)13)11(15)16/h2-4,6H,5,12-13H2,1H3,(H,15,16)/t6-/m1/s1
InChIKeyKCKNWVVBMYRTCT-ZCFIWIBFSA-N
MW222.24 g/mol
LogP0.89
Rot. Bonds4

About 2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid

2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid (PubChem CID 23405622) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid
PubChem CID23405622
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid
SMILESC[C@@H](N)CC(=O)c1cccc(C(=O)O)c1N
InChIInChI=1S/C11H14N2O3/c1-6(12)5-9(14)7-3-2-4-8(10(7)13)11(15)16/h2-4,6H,5,12-13H2,1H3,(H,15,16)/t6-/m1/s1
InChIKeyKCKNWVVBMYRTCT-ZCFIWIBFSA-N
XLogP0.89
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-oxobutanoyl)benzoic acid
CID 154106250
2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
1-(2-amino-3-hydroxyphenyl)-3-methylbutan-1-one
CID 89289016
3-amino-1-(2-fluorophenyl)butan-1-one
CID 81462850
2-aminobenzoic acid;3-aminobutanamide
CID 175052233
3-amino-1-(2-amino-3-pyridinyl)butan-1-one
CID 116556036
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
3-amino-1-(3-bromo-2-fluorophenyl)butan-1-one
CID 106647112
2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
CID 115547675
2-amino-3-(2-methylpropylsulfanyl)benzoic acid
CID 115547492
2-amino-3-(pentan-2-ylamino)benzoic acid
CID 115544247
2-amino-3-[2-amino-3-(propan-2-ylcarbamoyl)phenyl]benzoic acid
CID 141245563

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid?
The IUPAC name of 2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid (CID 23405622) is 2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid.
What is the SMILES notation for 2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid?
The canonical SMILES for 2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid is C[C@@H](N)CC(=O)c1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid?
The InChIKey is KCKNWVVBMYRTCT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-6(12)5-9(14)7-3-2-4-8(10(7)13)11(15)16/h2-4,6H,5,12-13H2,1H3,(H,15,16)/t6-/m1/s1.
What are the key properties of 2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid?
2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid has a molecular weight of 222.24 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid is sourced from PubChem (CID 23405622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).