3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid

C14H18N2O5 — CID 65461208

IUPAC3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1cc(C)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H18N2O5/c1-4-9(3)12(14(18)19)15-13(17)10-7-8(2)5-6-11(10)16(20)21/h5-7,9,12H,4H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyWVCJXVJNUPSMTQ-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.13
Rot. Bonds6

About 3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid

3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid (PubChem CID 65461208) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid
PubChem CID65461208
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1cc(C)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H18N2O5/c1-4-9(3)12(14(18)19)15-13(17)10-7-8(2)5-6-11(10)16(20)21/h5-7,9,12H,4H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyWVCJXVJNUPSMTQ-UHFFFAOYSA-N
XLogP2.13
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.13
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

N-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-nitrobenzamide
CID 79027526
5-methyl-N-(2-methylbutyl)-2-nitrobenzamide
CID 117062719
5-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
CID 115661769
N-(5-chloropentan-2-yl)-5-methyl-2-nitrobenzamide
CID 114305846
(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538
N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide
CID 65461021
N-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide
CID 106287129
(2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid
CID 120686079
N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide
CID 65463249
(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid
CID 63050156
2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid
CID 120686652
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 61174647

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid (CID 65461208) is 3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid is CCC(C)C(NC(=O)c1cc(C)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid?
The InChIKey is WVCJXVJNUPSMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-4-9(3)12(14(18)19)15-13(17)10-7-8(2)5-6-11(10)16(20)21/h5-7,9,12H,4H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid?
3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 65461208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).