propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate

C14H18N2O5 — CID 43033972

IUPACpropan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
SMILESCC(=O)NC(CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-9(2)21-14(18)8-12(15-10(3)17)11-6-4-5-7-13(11)16(19)20/h4-7,9,12H,8H2,1-3H3,(H,15,17)
InChIKeyNQCDSOCEVWWOSE-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.11
Rot. Bonds6

About propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate

propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate (PubChem CID 43033972) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
PubChem CID43033972
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namepropan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
SMILESCC(=O)NC(CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-9(2)21-14(18)8-12(15-10(3)17)11-6-4-5-7-13(11)16(19)20/h4-7,9,12H,8H2,1-3H3,(H,15,17)
InChIKeyNQCDSOCEVWWOSE-UHFFFAOYSA-N
XLogP2.11
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 120984159
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
propan-2-yl 3-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637760
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate
CID 56567837
propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041638
propan-2-yl 3-[(2,5-difluorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440053
propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55567105
propan-2-yl 3-[(6-chloropyridine-3-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46697878
propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440213

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate (CID 43033972) is propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate is CC(=O)NC(CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate?
The InChIKey is NQCDSOCEVWWOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(2)21-14(18)8-12(15-10(3)17)11-6-4-5-7-13(11)16(19)20/h4-7,9,12H,8H2,1-3H3,(H,15,17).
What are the key properties of propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate has a molecular weight of 294.31 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 43033972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).