(3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid

C9H13N3O2 — CID 55268840

IUPAC(3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid
SMILESNc1cccc([C@@H](N)CC(=O)O)c1N
InChIInChI=1S/C9H13N3O2/c10-6-3-1-2-5(9(6)12)7(11)4-8(13)14/h1-3,7H,4,10-12H2,(H,13,14)/t7-/m0/s1
InChIKeyJQMVVCKXRPKMQD-ZETCQYMHSA-N
MW195.22 g/mol
LogP0.33
Rot. Bonds3

About (3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid

(3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid (PubChem CID 55268840) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is (3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid
PubChem CID55268840
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name(3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid
SMILESNc1cccc([C@@H](N)CC(=O)O)c1N
InChIInChI=1S/C9H13N3O2/c10-6-3-1-2-5(9(6)12)7(11)4-8(13)14/h1-3,7H,4,10-12H2,(H,13,14)/t7-/m0/s1
InChIKeyJQMVVCKXRPKMQD-ZETCQYMHSA-N
XLogP0.33
TPSA115.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 55297682
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
CID 131076446
(3R)-3-amino-3-(2-amino-3-chlorophenyl)propanoic acid
CID 130609315
3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid
CID 130041935
3-amino-3-(2-hydroxy-3-iodophenyl)propanoic acid
CID 130141983
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
(3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid
CID 130747299
3-amino-3-(2-amino-5-hydroxyphenyl)propanoic acid
CID 55269173
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
(3S)-3-amino-3-(2-aminofuran-3-yl)propanoic acid
CID 130725471
(3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 93491216

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid (CID 55268840) is (3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid is Nc1cccc([C@@H](N)CC(=O)O)c1N.
What is the InChIKey of (3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid?
The InChIKey is JQMVVCKXRPKMQD-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13N3O2/c10-6-3-1-2-5(9(6)12)7(11)4-8(13)14/h1-3,7H,4,10-12H2,(H,13,14)/t7-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid?
(3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid has a molecular weight of 195.22 g/mol, XLogP of 0.33, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid is sourced from PubChem (CID 55268840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).