3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid

C14H18N2O5 — CID 116537087

IUPAC3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-14(2,3)11(13(18)19)12(17)15-8-9-5-4-6-10(7-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyXNCLSOLCLRKXHH-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.96
Rot. Bonds5

About 3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid

3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid (PubChem CID 116537087) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid
PubChem CID116537087
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-14(2,3)11(13(18)19)12(17)15-8-9-5-4-6-10(7-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyXNCLSOLCLRKXHH-UHFFFAOYSA-N
XLogP1.96
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
CID 114898347
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
(2S)-2-amino-3-methyl-N-[(3-nitrophenyl)methyl]butanamide
CID 55084111
3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 62726682
2-methyl-3-[(3-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671179
(2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide
CID 71983342
2-(methylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62504721
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
2-(aminomethyl)-N-[(3-nitrophenyl)methyl]pentanamide
CID 65227942
(2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide
CID 94460302
3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid
CID 104540991
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid (CID 116537087) is 3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid is CC(C)(C)C(C(=O)O)C(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid?
The InChIKey is XNCLSOLCLRKXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(2,3)11(13(18)19)12(17)15-8-9-5-4-6-10(7-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid?
3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid is sourced from PubChem (CID 116537087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).