(2S)-2-amino-3-[3-(carboxymethyl)-4-nitrophenyl]-2-methylpropanoic acid;hydrochloride

C12H15ClN2O6 — CID 70608404

IUPAC(2S)-2-amino-3-[3-(carboxymethyl)-4-nitrophenyl]-2-methylpropanoic acid;hydrochloride
SMILESC[C@](N)(Cc1ccc([N+](=O)[O-])c(CC(=O)O)c1)C(=O)O.Cl
InChIInChI=1S/C12H14N2O6.ClH/c1-12(13,11(17)18)6-7-2-3-9(14(19)20)8(4-7)5-10(15)16;/h2-4H,5-6,13H2,1H3,(H,15,16)(H,17,18);1H/t12-;/m0./s1
InChIKeyAQRQKLUHRKTKGD-YDALLXLXSA-N
MW318.71 g/mol
LogP0.99
Rot. Bonds6

About (2S)-2-amino-3-[3-(carboxymethyl)-4-nitrophenyl]-2-methylpropanoic acid;hydrochloride

(2S)-2-amino-3-[3-(carboxymethyl)-4-nitrophenyl]-2-methylpropanoic acid;hydrochloride (PubChem CID 70608404) has the molecular formula C12H15ClN2O6 and a molecular weight of 318.71 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-(carboxymethyl)-4-nitrophenyl]-2-methylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-(carboxymethyl)-4-nitrophenyl]-2-methylpropanoic acid;hydrochloride
PubChem CID70608404
Molecular FormulaC12H15ClN2O6
Molecular Weight318.71 g/mol
Exact Mass318.06
IUPAC Name(2S)-2-amino-3-[3-(carboxymethyl)-4-nitrophenyl]-2-methylpropanoic acid;hydrochloride
SMILESC[C@](N)(Cc1ccc([N+](=O)[O-])c(CC(=O)O)c1)C(=O)O.Cl
InChIInChI=1S/C12H14N2O6.ClH/c1-12(13,11(17)18)6-7-2-3-9(14(19)20)8(4-7)5-10(15)16;/h2-4H,5-6,13H2,1H3,(H,15,16)(H,17,18);1H/t12-;/m0./s1
InChIKeyAQRQKLUHRKTKGD-YDALLXLXSA-N
XLogP0.99
TPSA143.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.71
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(3,4-diaminophenyl)-2-methylpropanoic acid
CID 70564391
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
(2S)-2-amino-3-(4-amino-3-hydroxyphenyl)-2-methylpropanoic acid
CID 57311138
2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid
CID 131886176
5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride
CID 70604204
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
[5-(2-amino-2-carboxypropyl)-2-hydroxyphenyl](211At)astatine-211
CID 155761208
2-amino-3-(3-(18F)fluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 176816292
2-(5-acetamido-2-nitrophenyl)acetic acid
CID 86172139
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
(2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride
CID 70619117
2-amino-3-(3-cyano-4-hydroxyphenyl)-2-methylpropanoic acid
CID 23458867

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-(carboxymethyl)-4-nitrophenyl]-2-methylpropanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-[3-(carboxymethyl)-4-nitrophenyl]-2-methylpropanoic acid;hydrochloride (CID 70608404) is (2S)-2-amino-3-[3-(carboxymethyl)-4-nitrophenyl]-2-methylpropanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[3-(carboxymethyl)-4-nitrophenyl]-2-methylpropanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-[3-(carboxymethyl)-4-nitrophenyl]-2-methylpropanoic acid;hydrochloride is C[C@](N)(Cc1ccc([N+](=O)[O-])c(CC(=O)O)c1)C(=O)O.Cl.
What is the InChIKey of (2S)-2-amino-3-[3-(carboxymethyl)-4-nitrophenyl]-2-methylpropanoic acid;hydrochloride?
The InChIKey is AQRQKLUHRKTKGD-YDALLXLXSA-N. The full InChI is InChI=1S/C12H14N2O6.ClH/c1-12(13,11(17)18)6-7-2-3-9(14(19)20)8(4-7)5-10(15)16;/h2-4H,5-6,13H2,1H3,(H,15,16)(H,17,18);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[3-(carboxymethyl)-4-nitrophenyl]-2-methylpropanoic acid;hydrochloride?
(2S)-2-amino-3-[3-(carboxymethyl)-4-nitrophenyl]-2-methylpropanoic acid;hydrochloride has a molecular weight of 318.71 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-(carboxymethyl)-4-nitrophenyl]-2-methylpropanoic acid;hydrochloride is sourced from PubChem (CID 70608404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).