(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid

C10H14N2O2 — CID 131076446

IUPAC(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
SMILESCc1cccc([C@@H](N)CC(=O)O)c1N
InChIInChI=1S/C10H14N2O2/c1-6-3-2-4-7(10(6)12)8(11)5-9(13)14/h2-4,8H,5,11-12H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyQUIDLLMTNPKIPE-QMMMGPOBSA-N
MW194.23 g/mol
LogP1.05
Rot. Bonds3

About (3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid

(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid (PubChem CID 131076446) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
PubChem CID131076446
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
SMILESCc1cccc([C@@H](N)CC(=O)O)c1N
InChIInChI=1S/C10H14N2O2/c1-6-3-2-4-7(10(6)12)8(11)5-9(13)14/h2-4,8H,5,11-12H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyQUIDLLMTNPKIPE-QMMMGPOBSA-N
XLogP1.05
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.05
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

(3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid
CID 55268840
(3R)-3-amino-3-(2-amino-3-chlorophenyl)propanoic acid
CID 130609315
3-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 55297682
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
2-amino-2-(2-amino-3-methylphenyl)acetic acid
CID 55282841
2-[(1S)-1-aminobutyl]-6-methylaniline
CID 131064823
(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-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid
CID 135367082
3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid
CID 130041935
3-amino-4-(2-methylphenyl)pentanoic acid
CID 69407204

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid (CID 131076446) is (3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid is Cc1cccc([C@@H](N)CC(=O)O)c1N.
What is the InChIKey of (3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid?
The InChIKey is QUIDLLMTNPKIPE-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-6-3-2-4-7(10(6)12)8(11)5-9(13)14/h2-4,8H,5,11-12H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid?
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid has a molecular weight of 194.23 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid is sourced from PubChem (CID 131076446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).