(2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide

C12H17N3O4 — CID 61155628

IUPAC(2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-3-7(2)11(13)12(17)14-9-5-4-8(16)6-10(9)15(18)19/h4-7,11,16H,3,13H2,1-2H3,(H,14,17)/t7-,11-/m0/s1
InChIKeySMYXLPCHFHWHBU-CPCISQLKSA-N
MW267.29 g/mol
LogP1.61
Rot. Bonds5

About (2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide

(2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide (PubChem CID 61155628) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide
PubChem CID61155628
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name(2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-3-7(2)11(13)12(17)14-9-5-4-8(16)6-10(9)15(18)19/h4-7,11,16H,3,13H2,1-2H3,(H,14,17)/t7-,11-/m0/s1
InChIKeySMYXLPCHFHWHBU-CPCISQLKSA-N
XLogP1.61
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide
CID 43711584
(2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide
CID 61179992
N-(4-hydroxy-2-nitrophenyl)-2-methylpropanamide
CID 64592033
(2S,3S)-2-amino-N-(2-hydroxy-4-nitrophenyl)-3-methylpentanamide
CID 107744120
3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid
CID 64896844
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide
CID 61174424
2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide
CID 43695620
2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide
CID 43695982
2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide
CID 60780427
(2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide
CID 104907057
(2S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide
CID 81310807
(2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide
CID 81309749

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide (CID 61155628) is (2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide is CC[C@H](C)[C@H](N)C(=O)Nc1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of (2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide?
The InChIKey is SMYXLPCHFHWHBU-CPCISQLKSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-7(2)11(13)12(17)14-9-5-4-8(16)6-10(9)15(18)19/h4-7,11,16H,3,13H2,1-2H3,(H,14,17)/t7-,11-/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide?
(2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide has a molecular weight of 267.29 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide is sourced from PubChem (CID 61155628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).