3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid

C14H18N2O5 — CID 62821560

IUPAC3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid
SMILESCCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C(C)CC(=O)O
InChIInChI=1S/C14H18N2O5/c1-3-15(10(2)8-14(18)19)13(17)9-11-4-6-12(7-5-11)16(20)21/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyONRDFLXZPJDNES-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.85
Rot. Bonds7

About 3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid

3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid (PubChem CID 62821560) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid
PubChem CID62821560
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid
SMILESCCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C(C)CC(=O)O
InChIInChI=1S/C14H18N2O5/c1-3-15(10(2)8-14(18)19)13(17)9-11-4-6-12(7-5-11)16(20)21/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyONRDFLXZPJDNES-UHFFFAOYSA-N
XLogP1.85
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
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

N-(2-hydroxypropyl)-N-methyl-2-(4-nitrophenyl)acetamide
CID 62332693
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 62826348
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
N-ethyl-N-(2-methylprop-2-enyl)-2-(4-nitrophenyl)acetamide
CID 134013284
(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid
CID 55123907
2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid
CID 62819150
N-(2-cyanoethyl)-N-[(1S)-1-cyclopropylethyl]-2-(4-nitrophenyl)acetamide
CID 95333980
potassium 2-(4-nitrophenyl)acetate
CID 15261201
2-[(2-amino-2-oxoethyl)-[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 107433905

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid (CID 62821560) is 3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid is CCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid?
The InChIKey is ONRDFLXZPJDNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-3-15(10(2)8-14(18)19)13(17)9-11-4-6-12(7-5-11)16(20)21/h4-7,10H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid?
3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 62821560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).