2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid

C13H14N2O5 — CID 62696087

IUPAC2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NC(C(=O)O)C1CC1
InChIInChI=1S/C13H14N2O5/c16-11(14-12(13(17)18)9-3-4-9)7-8-1-5-10(6-2-8)15(19)20/h1-2,5-6,9,12H,3-4,7H2,(H,14,16)(H,17,18)
InChIKeyYZMSEMFTFSQZRU-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.12
Rot. Bonds6

About 2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid

2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid (PubChem CID 62696087) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid
PubChem CID62696087
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NC(C(=O)O)C1CC1
InChIInChI=1S/C13H14N2O5/c16-11(14-12(13(17)18)9-3-4-9)7-8-1-5-10(6-2-8)15(19)20/h1-2,5-6,9,12H,3-4,7H2,(H,14,16)(H,17,18)
InChIKeyYZMSEMFTFSQZRU-UHFFFAOYSA-N
XLogP1.12
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.12
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-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)acetamide
CID 46513490
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
N-(2-amino-1-cyclopentylethyl)-2-(4-nitrophenyl)acetamide
CID 106737533
N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 4249885
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide
CID 79247463
2-cyclopropyl-2-[(3-nitrobenzoyl)amino]acetic acid
CID 62697230
2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 119214090
2-cyclopropyl-2-[(2-fluoro-5-nitrobenzoyl)amino]acetic acid
CID 62694999
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid
CID 107143905
2-(4-nitrophenyl)-N-[(1R)-2-oxocyclopentyl]acetamide
CID 58413628
2-[[2-(5-nitro-1H-indol-3-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548633

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid (CID 62696087) is 2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid is O=C(Cc1ccc([N+](=O)[O-])cc1)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid?
The InChIKey is YZMSEMFTFSQZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-11(14-12(13(17)18)9-3-4-9)7-8-1-5-10(6-2-8)15(19)20/h1-2,5-6,9,12H,3-4,7H2,(H,14,16)(H,17,18).
What are the key properties of 2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid?
2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid has a molecular weight of 278.26 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid is sourced from PubChem (CID 62696087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).