(2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide

C11H15N3O4S — CID 104907057

IUPAC(2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S/c1-19-5-4-8(12)11(16)13-9-3-2-7(15)6-10(9)14(17)18/h2-3,6,8,15H,4-5,12H2,1H3,(H,13,16)/t8-/m1/s1
InChIKeyONRWWVZVXSRZGD-MRVPVSSYSA-N
MW285.32 g/mol
LogP1.32
Rot. Bonds6

About (2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide

(2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide (PubChem CID 104907057) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is (2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide
PubChem CID104907057
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name(2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S/c1-19-5-4-8(12)11(16)13-9-3-2-7(15)6-10(9)14(17)18/h2-3,6,8,15H,4-5,12H2,1H3,(H,13,16)/t8-/m1/s1
InChIKeyONRWWVZVXSRZGD-MRVPVSSYSA-N
XLogP1.32
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide
CID 61178396
2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide
CID 43695982
3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid
CID 64896844
(2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide
CID 104909036
(2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide
CID 104907199
N-(4-hydroxy-2-nitrophenyl)-2-methylpropanamide
CID 64592033
(2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide
CID 61155628
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide
CID 107143998
2-amino-N-(4-cyano-2-nitrophenyl)pentanamide
CID 78965671
2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide
CID 43695620
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid
CID 104908326
(2S)-2-amino-N-(2-fluoro-4-methylphenyl)-4-methylsulfanylbutanamide
CID 61148606

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide (CID 104907057) is (2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide is CSCC[C@@H](N)C(=O)Nc1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide?
The InChIKey is ONRWWVZVXSRZGD-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-19-5-4-8(12)11(16)13-9-3-2-7(15)6-10(9)14(17)18/h2-3,6,8,15H,4-5,12H2,1H3,(H,13,16)/t8-/m1/s1.
What are the key properties of (2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide?
(2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide has a molecular weight of 285.32 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 104907057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).