(2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid

C9H10N2O6 — CID 66512712

IUPAC(2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid
SMILESCOc1cc([N+](=O)[O-])c([C@H](N)C(=O)O)cc1O
InChIInChI=1S/C9H10N2O6/c1-17-7-3-5(11(15)16)4(2-6(7)12)8(10)9(13)14/h2-3,8,12H,10H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyKDRFKIIVVJFASB-QMMMGPOBSA-N
MW242.19 g/mol
LogP0.39
Rot. Bonds4

About (2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid

(2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid (PubChem CID 66512712) has the molecular formula C9H10N2O6 and a molecular weight of 242.19 g/mol. Its IUPAC name is (2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid
PubChem CID66512712
Molecular FormulaC9H10N2O6
Molecular Weight242.19 g/mol
Exact Mass242.05
IUPAC Name(2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid
SMILESCOc1cc([N+](=O)[O-])c([C@H](N)C(=O)O)cc1O
InChIInChI=1S/C9H10N2O6/c1-17-7-3-5(11(15)16)4(2-6(7)12)8(10)9(13)14/h2-3,8,12H,10H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyKDRFKIIVVJFASB-QMMMGPOBSA-N
XLogP0.39
TPSA135.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
(2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid
CID 66512904
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
5-(2-aminopropyl)-2-methoxy-4-nitrophenol
CID 170864461
2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
CID 171008066
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
CID 83007806
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
(2S)-2-amino-2-(2-hydroxy-3-methoxy-5-methylphenyl)acetic acid
CID 66512366

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid (CID 66512712) is (2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid is COc1cc([N+](=O)[O-])c([C@H](N)C(=O)O)cc1O.
What is the InChIKey of (2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid?
The InChIKey is KDRFKIIVVJFASB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10N2O6/c1-17-7-3-5(11(15)16)4(2-6(7)12)8(10)9(13)14/h2-3,8,12H,10H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid?
(2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid has a molecular weight of 242.19 g/mol, XLogP of 0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid is sourced from PubChem (CID 66512712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).