2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid

C14H18N2O5 — CID 60829723

IUPAC2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H18N2O5/c1-4-10(3)15(8-13(17)18)14(19)11-5-6-12(16(20)21)9(2)7-11/h5-7,10H,4,8H2,1-3H3,(H,17,18)
InChIKeyIULJQLANNSRFLB-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.23
Rot. Bonds6

About 2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid

2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid (PubChem CID 60829723) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid
PubChem CID60829723
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H18N2O5/c1-4-10(3)15(8-13(17)18)14(19)11-5-6-12(16(20)21)9(2)7-11/h5-7,10H,4,8H2,1-3H3,(H,17,18)
InChIKeyIULJQLANNSRFLB-UHFFFAOYSA-N
XLogP2.23
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.23
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

2-[butan-2-yl-(3,4-dimethylbenzoyl)amino]acetic acid
CID 60829898
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide
CID 43573129
2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 60828869
2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 62682509
2-[butan-2-yl-[3-(methanesulfonamido)-4-methylbenzoyl]amino]acetic acid
CID 119955065
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
N-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62681388
3-methyl-4-nitro-N-phenylbenzohydrazide
CID 54532028
N,3-dimethyl-4-nitro-N-(1-phenylethyl)benzamide
CID 51188121
2-(3-methyl-4-nitro-N-propylanilino)acetic acid
CID 61009102
N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide
CID 42764421
2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid
CID 60828418

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid (CID 60829723) is 2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid?
The InChIKey is IULJQLANNSRFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-4-10(3)15(8-13(17)18)14(19)11-5-6-12(16(20)21)9(2)7-11/h5-7,10H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid?
2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid has a molecular weight of 294.31 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid is sourced from PubChem (CID 60829723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).