3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid

C14H16N2O5 — CID 122065850

IUPAC3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C1CC1
InChIInChI=1S/C14H16N2O5/c1-9(14(18)19)13(17)15(11-6-7-11)8-10-2-4-12(5-3-10)16(20)21/h2-5,9,11H,6-8H2,1H3,(H,18,19)
InChIKeyZYLGFKHQRCJZHI-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.81
Rot. Bonds6

About 3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid

3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid (PubChem CID 122065850) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid
PubChem CID122065850
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C1CC1
InChIInChI=1S/C14H16N2O5/c1-9(14(18)19)13(17)15(11-6-7-11)8-10-2-4-12(5-3-10)16(20)21/h2-5,9,11H,6-8H2,1H3,(H,18,19)
InChIKeyZYLGFKHQRCJZHI-UHFFFAOYSA-N
XLogP1.81
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
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

(2R)-2-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]propanamide
CID 99704867
5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid
CID 120690672
2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120977540
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
(2S)-2-amino-N-cyclopropyl-N-[(4-methylphenyl)methyl]propanamide
CID 66568238
4-[(4-chlorophenyl)methyl-cyclopropylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497654
3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 120690673
(2S)-2-amino-N-cyclopropyl-4-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 61165448
N-methyl-N-[(4-nitrophenyl)methyl]cyclohexanamine
CID 757291
2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid
CID 114898168
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 18200592
N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7509760

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid (CID 122065850) is 3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is ZYLGFKHQRCJZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9(14(18)19)13(17)15(11-6-7-11)8-10-2-4-12(5-3-10)16(20)21/h2-5,9,11H,6-8H2,1H3,(H,18,19).
What are the key properties of 3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid?
3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122065850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).