2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid

C14H16N2O5 — CID 76949962

IUPAC2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid
SMILESCN(C(=O)C=Cc1ccccc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C14H16N2O5/c1-14(2,13(18)19)15(3)12(17)9-8-10-6-4-5-7-11(10)16(20)21/h4-9H,1-3H3,(H,18,19)
InChIKeyGZSLRVHKBIRHJF-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.93
Rot. Bonds5

About 2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid

2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 76949962) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID76949962
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid
SMILESCN(C(=O)C=Cc1ccccc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C14H16N2O5/c1-14(2,13(18)19)15(3)12(17)9-8-10-6-4-5-7-11(10)16(20)21/h4-9H,1-3H3,(H,18,19)
InChIKeyGZSLRVHKBIRHJF-UHFFFAOYSA-N
XLogP1.93
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

N,N-dimethoxy-3-(2-nitrophenyl)prop-2-enamide
CID 90423542
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(E)-N-cyclohexyl-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 18102009
(E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide
CID 115771758
N-[(4-fluorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 76856856
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
N-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide
CID 76994737
(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 39972247
(2Z,4Z)-5-(2-nitrophenyl)penta-2,4-dienoic acid
CID 92533335

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid (CID 76949962) is 2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid is CN(C(=O)C=Cc1ccccc1[N+](=O)[O-])C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is GZSLRVHKBIRHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-14(2,13(18)19)15(3)12(17)9-8-10-6-4-5-7-11(10)16(20)21/h4-9H,1-3H3,(H,18,19).
What are the key properties of 2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 76949962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).