2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid

C13H17N3O5 — CID 62817628

IUPAC2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)Nc1cccc([N+](=O)[O-])c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-4-15(13(2,3)11(17)18)12(19)14-9-6-5-7-10(8-9)16(20)21/h5-8H,4H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyWXGRIPAAYNLZCV-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.31
Rot. Bonds5

About 2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid

2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid (PubChem CID 62817628) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid
PubChem CID62817628
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)Nc1cccc([N+](=O)[O-])c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-4-15(13(2,3)11(17)18)12(19)14-9-6-5-7-10(8-9)16(20)21/h5-8H,4H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyWXGRIPAAYNLZCV-UHFFFAOYSA-N
XLogP2.31
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.31
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

2-[(3-acetylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62818347
2-amino-2-methyl-N-(3-nitrophenyl)butanamide
CID 79797596
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
N-(3-nitrophenyl)-2,2-diphenylpropanamide
CID 766973
1-tert-butyl-1-ethyl-3-(3-hydroxyphenyl)urea
CID 108895856
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
(1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 776384
propyl N-(3-nitrophenyl)carbamate
CID 522989
1-benzyl-1-(1-cyclopropylethyl)-3-(3-nitrophenyl)urea
CID 560931
(2R)-2-ethoxy-N-(3-nitrophenyl)butanamide
CID 94183984
1-[(1S)-1-cyclopropylethyl]-3-(3-nitrophenyl)-1-phenylurea
CID 786334
3-(3-nitrophenyl)-1-phenyl-1-[(1S)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]urea
CID 7787750

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid (CID 62817628) is 2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid is CCN(C(=O)Nc1cccc([N+](=O)[O-])c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid?
The InChIKey is WXGRIPAAYNLZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-4-15(13(2,3)11(17)18)12(19)14-9-6-5-7-10(8-9)16(20)21/h5-8H,4H2,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid?
2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid has a molecular weight of 295.30 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62817628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).