(3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid

C9H11ClN2O2 — CID 130664329

IUPAC(3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid
SMILESNc1ccc(Cl)c([C@@H](N)CC(=O)O)c1
InChIInChI=1S/C9H11ClN2O2/c10-7-2-1-5(11)3-6(7)8(12)4-9(13)14/h1-3,8H,4,11-12H2,(H,13,14)/t8-/m0/s1
InChIKeyOSGMDTCEYVRFOH-QMMMGPOBSA-N
MW214.65 g/mol
LogP1.40
Rot. Bonds3

About (3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid

(3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid (PubChem CID 130664329) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid
PubChem CID130664329
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Name(3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid
SMILESNc1ccc(Cl)c([C@@H](N)CC(=O)O)c1
InChIInChI=1S/C9H11ClN2O2/c10-7-2-1-5(11)3-6(7)8(12)4-9(13)14/h1-3,8H,4,11-12H2,(H,13,14)/t8-/m0/s1
InChIKeyOSGMDTCEYVRFOH-QMMMGPOBSA-N
XLogP1.40
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.40
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

(3R)-3-amino-3-(4-amino-2-fluorophenyl)propanoic acid
CID 130625917
(2S)-2-amino-2-(5-amino-2-chlorophenyl)acetic acid
CID 66510542
(3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid
CID 97035652
(3S)-3-amino-3-(5-amino-2-chloro-3-pyridinyl)propanoic acid
CID 130667167
(3R)-3-amino-3-(2-amino-3-chlorophenyl)propanoic acid
CID 130609315
3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline
CID 131122892
3-amino-3-(2-amino-5-hydroxyphenyl)propanoic acid
CID 55269173
(3R)-3-amino-3-(2-amino-6-chloro-3-pyridinyl)propanoic acid
CID 131038076
(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 78974752
3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid
CID 117472465
3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid
CID 117482662
3,4-dichloroaniline;propanoic acid
CID 67914619

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid (CID 130664329) is (3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid is Nc1ccc(Cl)c([C@@H](N)CC(=O)O)c1.
What is the InChIKey of (3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid?
The InChIKey is OSGMDTCEYVRFOH-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c10-7-2-1-5(11)3-6(7)8(12)4-9(13)14/h1-3,8H,4,11-12H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid?
(3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid has a molecular weight of 214.65 g/mol, XLogP of 1.40, 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-(5-amino-2-chlorophenyl)propanoic acid is sourced from PubChem (CID 130664329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).