(2S)-2-amino-3-methyl-N-[1-(5-nitro-1-benzofuran-2-yl)ethyl]butanamide;hydrochloride

C15H20ClN3O4 — CID 18655126

IUPAC(2S)-2-amino-3-methyl-N-[1-(5-nitro-1-benzofuran-2-yl)ethyl]butanamide;hydrochloride
SMILESCC(NC(=O)[C@@H](N)C(C)C)c1cc2cc([N+](=O)[O-])ccc2o1.Cl
InChIInChI=1S/C15H19N3O4.ClH/c1-8(2)14(16)15(19)17-9(3)13-7-10-6-11(18(20)21)4-5-12(10)22-13;/h4-9,14H,16H2,1-3H3,(H,17,19);1H/t9?,14-;/m0./s1
InChIKeyDMXQAWWSMWELJD-PUVHTRCLSA-N
MW341.80 g/mol
LogP2.92
Rot. Bonds5

About (2S)-2-amino-3-methyl-N-[1-(5-nitro-1-benzofuran-2-yl)ethyl]butanamide;hydrochloride

(2S)-2-amino-3-methyl-N-[1-(5-nitro-1-benzofuran-2-yl)ethyl]butanamide;hydrochloride (PubChem CID 18655126) has the molecular formula C15H20ClN3O4 and a molecular weight of 341.80 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[1-(5-nitro-1-benzofuran-2-yl)ethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[1-(5-nitro-1-benzofuran-2-yl)ethyl]butanamide;hydrochloride
PubChem CID18655126
Molecular FormulaC15H20ClN3O4
Molecular Weight341.80 g/mol
Exact Mass341.11
IUPAC Name(2S)-2-amino-3-methyl-N-[1-(5-nitro-1-benzofuran-2-yl)ethyl]butanamide;hydrochloride
SMILESCC(NC(=O)[C@@H](N)C(C)C)c1cc2cc([N+](=O)[O-])ccc2o1.Cl
InChIInChI=1S/C15H19N3O4.ClH/c1-8(2)14(16)15(19)17-9(3)13-7-10-6-11(18(20)21)4-5-12(10)22-13;/h4-9,14H,16H2,1-3H3,(H,17,19);1H/t9?,14-;/m0./s1
InChIKeyDMXQAWWSMWELJD-PUVHTRCLSA-N
XLogP2.92
TPSA111.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-methyl-N-[1-(5-nitro-2-benzofuran-1-yl)ethyl]butanamide
CID 57161263
(2S)-2-amino-N-[1-(1-benzofuran-2-yl)ethyl]propanamide;hydrochloride
CID 119272375
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 9366397
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-chloro-4-nitrobenzamide
CID 9194067
(2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide
CID 79011732
1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3-nitrophenyl)methyl]urea
CID 86855244
(2R)-2-amino-N-[1-(3-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119287279
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494
2-[methoxy-(4-propan-2-ylphenyl)methyl]-5-nitro-1-benzofuran
CID 177413849
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(2-nitrophenyl)acetamide
CID 41075665
2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 60927746

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[1-(5-nitro-1-benzofuran-2-yl)ethyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3-methyl-N-[1-(5-nitro-1-benzofuran-2-yl)ethyl]butanamide;hydrochloride (CID 18655126) is (2S)-2-amino-3-methyl-N-[1-(5-nitro-1-benzofuran-2-yl)ethyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[1-(5-nitro-1-benzofuran-2-yl)ethyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[1-(5-nitro-1-benzofuran-2-yl)ethyl]butanamide;hydrochloride is CC(NC(=O)[C@@H](N)C(C)C)c1cc2cc([N+](=O)[O-])ccc2o1.Cl.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[1-(5-nitro-1-benzofuran-2-yl)ethyl]butanamide;hydrochloride?
The InChIKey is DMXQAWWSMWELJD-PUVHTRCLSA-N. The full InChI is InChI=1S/C15H19N3O4.ClH/c1-8(2)14(16)15(19)17-9(3)13-7-10-6-11(18(20)21)4-5-12(10)22-13;/h4-9,14H,16H2,1-3H3,(H,17,19);1H/t9?,14-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[1-(5-nitro-1-benzofuran-2-yl)ethyl]butanamide;hydrochloride?
(2S)-2-amino-3-methyl-N-[1-(5-nitro-1-benzofuran-2-yl)ethyl]butanamide;hydrochloride has a molecular weight of 341.80 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[1-(5-nitro-1-benzofuran-2-yl)ethyl]butanamide;hydrochloride is sourced from PubChem (CID 18655126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).