[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate

C17H22N4O6 — CID 7650140

IUPAC[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O6/c1-3-10(2)18-17(24)20-15(22)9-27-16(23)11-4-7-13(19-12-5-6-12)14(8-11)21(25)26/h4,7-8,10,12,19H,3,5-6,9H2,1-2H3,(H2,18,20,22,24)/t10-/m0/s1
InChIKeySENTVYSIPRSSPP-JTQLQIEISA-N
MW378.39 g/mol
LogP1.95
Rot. Bonds8

About [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate (PubChem CID 7650140) has the molecular formula C17H22N4O6 and a molecular weight of 378.39 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
PubChem CID7650140
Molecular FormulaC17H22N4O6
Molecular Weight378.39 g/mol
Exact Mass378.15
IUPAC Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O6/c1-3-10(2)18-17(24)20-15(22)9-27-16(23)11-4-7-13(19-12-5-6-12)14(8-11)21(25)26/h4,7-8,10,12,19H,3,5-6,9H2,1-2H3,(H2,18,20,22,24)/t10-/m0/s1
InChIKeySENTVYSIPRSSPP-JTQLQIEISA-N
XLogP1.95
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649901
[2-(butylcarbamoylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 27428787
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781936
[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650072
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649880
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650148
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678176
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649995
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 11911064
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650017

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate (CID 7650140) is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate is CC[C@H](C)NC(=O)NC(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The InChIKey is SENTVYSIPRSSPP-JTQLQIEISA-N. The full InChI is InChI=1S/C17H22N4O6/c1-3-10(2)18-17(24)20-15(22)9-27-16(23)11-4-7-13(19-12-5-6-12)14(8-11)21(25)26/h4,7-8,10,12,19H,3,5-6,9H2,1-2H3,(H2,18,20,22,24)/t10-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate has a molecular weight of 378.39 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).