(2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride

C12H18ClN3O3 — CID 119287283

IUPAC(2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride
SMILESCC[C@H](N)C(=O)NC(C)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H17N3O3.ClH/c1-3-11(13)12(16)14-8(2)9-5-4-6-10(7-9)15(17)18;/h4-8,11H,3,13H2,1-2H3,(H,14,16);1H/t8?,11-;/m0./s1
InChIKeyQWNFOIIQRQUFIH-YCFJOMISSA-N
MW287.75 g/mol
LogP1.93
Rot. Bonds5

About (2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride

(2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride (PubChem CID 119287283) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride
PubChem CID119287283
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name(2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride
SMILESCC[C@H](N)C(=O)NC(C)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H17N3O3.ClH/c1-3-11(13)12(16)14-8(2)9-5-4-6-10(7-9)15(17)18;/h4-8,11H,3,13H2,1-2H3,(H,14,16);1H/t8?,11-;/m0./s1
InChIKeyQWNFOIIQRQUFIH-YCFJOMISSA-N
XLogP1.93
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid
CID 64895714
(2R)-2-amino-N-[1-(3-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119287279
2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 60927746
3-amino-2-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55104277
(2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]butanamide
CID 79025425
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
(2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide
CID 79025388
2-amino-N-[1-(3-nitrophenyl)ethyl]-2-thiophen-2-ylacetamide
CID 115286471
(2S)-N-[1-(3-acetamidophenyl)ethyl]-2-aminobutanamide;hydrochloride
CID 119282390
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
1-amino-N-[1-(3-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65465737
1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea
CID 86778967

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride (CID 119287283) is (2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride is CC[C@H](N)C(=O)NC(C)c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride?
The InChIKey is QWNFOIIQRQUFIH-YCFJOMISSA-N. The full InChI is InChI=1S/C12H17N3O3.ClH/c1-3-11(13)12(16)14-8(2)9-5-4-6-10(7-9)15(17)18;/h4-8,11H,3,13H2,1-2H3,(H,14,16);1H/t8?,11-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride?
(2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride has a molecular weight of 287.75 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride is sourced from PubChem (CID 119287283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).