3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid

C14H18N2O5 — CID 130408779

IUPAC3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)NC(C)(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O5/c1-9(8-12(17)18)13(19)15-14(2,3)10-4-6-11(7-5-10)16(20)21/h4-7,9H,8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyVYOZTVZHBXJEDP-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.06
Rot. Bonds6

About 3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid

3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid (PubChem CID 130408779) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid
PubChem CID130408779
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)NC(C)(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O5/c1-9(8-12(17)18)13(19)15-14(2,3)10-4-6-11(7-5-10)16(20)21/h4-7,9H,8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyVYOZTVZHBXJEDP-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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

1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea
CID 96562622
3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate
CID 139316292
N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide
CID 71976213
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
(2R)-N-tert-butyl-2-(4-nitrophenyl)propanamide
CID 966380
N-[2-(4-nitrophenyl)propan-2-yl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119814380
3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64896073
(3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid
CID 101137956
2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 146146597
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid?
The IUPAC name of 3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid (CID 130408779) is 3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid is CC(CC(=O)O)C(=O)NC(C)(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid?
The InChIKey is VYOZTVZHBXJEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(8-12(17)18)13(19)15-14(2,3)10-4-6-11(7-5-10)16(20)21/h4-7,9H,8H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid?
3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid is sourced from PubChem (CID 130408779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).