propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate

C13H16N2O5 — CID 14150716

IUPACpropan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O5/c1-8(2)20-13(17)9(3)14-12(16)10-4-6-11(7-5-10)15(18)19/h4-9H,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyULHUCJJNYCURQP-VIFPVBQESA-N
MW280.28 g/mol
LogP1.66
Rot. Bonds5

About propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate

propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate (PubChem CID 14150716) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate
PubChem CID14150716
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namepropan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O5/c1-8(2)20-13(17)9(3)14-12(16)10-4-6-11(7-5-10)15(18)19/h4-9H,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyULHUCJJNYCURQP-VIFPVBQESA-N
XLogP1.66
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.66
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

N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate
CID 44557871
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
4-nitro-N-[(2S)-2-[(4-nitrobenzoyl)amino]propyl]benzamide
CID 7040519
(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 36690277
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 12074090
propan-2-yl (2S)-2-[[(4-chlorophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688312
propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688293
propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156635379
N-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide
CID 141010138
methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
CID 52988701

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate (CID 14150716) is propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate is CC(C)OC(=O)[C@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate?
The InChIKey is ULHUCJJNYCURQP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8(2)20-13(17)9(3)14-12(16)10-4-6-11(7-5-10)15(18)19/h4-9H,1-3H3,(H,14,16)/t9-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate?
propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate has a molecular weight of 280.28 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 14150716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).