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

C14H18N2O5 — CID 104540991

IUPAC3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)Cc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-9(2)12(14(18)19)8-15-13(17)7-10-4-3-5-11(6-10)16(20)21/h3-6,9,12H,7-8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyUKCXZEWTJSTWTF-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.61
Rot. Bonds7

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

3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid (PubChem CID 104540991) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid
PubChem CID104540991
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)Cc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-9(2)12(14(18)19)8-15-13(17)7-10-4-3-5-11(6-10)16(20)21/h3-6,9,12H,7-8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyUKCXZEWTJSTWTF-UHFFFAOYSA-N
XLogP1.61
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.61
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-methyl-2-[(3-nitroanilino)methyl]butanoic acid
CID 65226300
N-(2-amino-2-methylpropyl)-2-(3-nitrophenyl)acetamide;hydrochloride
CID 119628240
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-(3-nitrophenyl)acetamide
CID 75512350
2-(3-nitrophenyl)-N-prop-2-ynylacetamide
CID 115649182
2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65215598
(2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid
CID 119369089
N-[(2S)-1-hydroxypropan-2-yl]-2-(3-nitrophenyl)acetamide
CID 103820765
2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid
CID 115923925
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
CID 114898347
3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid
CID 116537087
2-methyl-3-[(3-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671179

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid (CID 104540991) is 3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid is CC(C)C(CNC(=O)Cc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid?
The InChIKey is UKCXZEWTJSTWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(2)12(14(18)19)8-15-13(17)7-10-4-3-5-11(6-10)16(20)21/h3-6,9,12H,7-8H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid?
3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid is sourced from PubChem (CID 104540991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).