3-amino-N-chloro-2-hydroxy-4-(4-nitrophenyl)butanamide

C10H12ClN3O4 — CID 153324526

IUPAC3-amino-N-chloro-2-hydroxy-4-(4-nitrophenyl)butanamide
SMILESNC(Cc1ccc([N+](=O)[O-])cc1)C(O)C(=O)NCl
InChIInChI=1S/C10H12ClN3O4/c11-13-10(16)9(15)8(12)5-6-1-3-7(4-2-6)14(17)18/h1-4,8-9,15H,5,12H2,(H,13,16)
InChIKeyLYUGGIJQBGXEPB-UHFFFAOYSA-N
MW273.68 g/mol
LogP0.10
Rot. Bonds5

About 3-amino-N-chloro-2-hydroxy-4-(4-nitrophenyl)butanamide

3-amino-N-chloro-2-hydroxy-4-(4-nitrophenyl)butanamide (PubChem CID 153324526) has the molecular formula C10H12ClN3O4 and a molecular weight of 273.68 g/mol. Its IUPAC name is 3-amino-N-chloro-2-hydroxy-4-(4-nitrophenyl)butanamide.

Molecular Properties

Compound Name3-amino-N-chloro-2-hydroxy-4-(4-nitrophenyl)butanamide
PubChem CID153324526
Molecular FormulaC10H12ClN3O4
Molecular Weight273.68 g/mol
Exact Mass273.05
IUPAC Name3-amino-N-chloro-2-hydroxy-4-(4-nitrophenyl)butanamide
SMILESNC(Cc1ccc([N+](=O)[O-])cc1)C(O)C(=O)NCl
InChIInChI=1S/C10H12ClN3O4/c11-13-10(16)9(15)8(12)5-6-1-3-7(4-2-6)14(17)18/h1-4,8-9,15H,5,12H2,(H,13,16)
InChIKeyLYUGGIJQBGXEPB-UHFFFAOYSA-N
XLogP0.10
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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,3R)-3-amino-2-hydroxy-4-(4-nitrophenyl)butanoic acid
CID 45157639
2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid
CID 1270
(2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride
CID 67929377
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
(2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide
CID 129361681
magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate
CID 139719111
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide
CID 56682178

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-chloro-2-hydroxy-4-(4-nitrophenyl)butanamide?
The IUPAC name of 3-amino-N-chloro-2-hydroxy-4-(4-nitrophenyl)butanamide (CID 153324526) is 3-amino-N-chloro-2-hydroxy-4-(4-nitrophenyl)butanamide.
What is the SMILES notation for 3-amino-N-chloro-2-hydroxy-4-(4-nitrophenyl)butanamide?
The canonical SMILES for 3-amino-N-chloro-2-hydroxy-4-(4-nitrophenyl)butanamide is NC(Cc1ccc([N+](=O)[O-])cc1)C(O)C(=O)NCl.
What is the InChIKey of 3-amino-N-chloro-2-hydroxy-4-(4-nitrophenyl)butanamide?
The InChIKey is LYUGGIJQBGXEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O4/c11-13-10(16)9(15)8(12)5-6-1-3-7(4-2-6)14(17)18/h1-4,8-9,15H,5,12H2,(H,13,16).
What are the key properties of 3-amino-N-chloro-2-hydroxy-4-(4-nitrophenyl)butanamide?
3-amino-N-chloro-2-hydroxy-4-(4-nitrophenyl)butanamide has a molecular weight of 273.68 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-chloro-2-hydroxy-4-(4-nitrophenyl)butanamide is sourced from PubChem (CID 153324526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).