[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate

C17H23N3O5 — CID 7649901

IUPAC[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5/c1-3-4-11(2)18-16(21)10-25-17(22)12-5-8-14(19-13-6-7-13)15(9-12)20(23)24/h5,8-9,11,13,19H,3-4,6-7,10H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyHOGHMWDCDHLHKL-NSHDSACASA-N
MW349.39 g/mol
LogP2.63
Rot. Bonds9

About [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate (PubChem CID 7649901) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
PubChem CID7649901
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5/c1-3-4-11(2)18-16(21)10-25-17(22)12-5-8-14(19-13-6-7-13)15(9-12)20(23)24/h5,8-9,11,13,19H,3-4,6-7,10H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyHOGHMWDCDHLHKL-NSHDSACASA-N
XLogP2.63
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(2R)-pentan-2-yl]amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650675
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650140
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate
CID 46818647
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate
CID 2628466
[2-(butylcarbamoylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 27428787
[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-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 18073992
4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide
CID 42988195
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650017

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate (CID 7649901) is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate is CCC[C@H](C)NC(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The InChIKey is HOGHMWDCDHLHKL-NSHDSACASA-N. The full InChI is InChI=1S/C17H23N3O5/c1-3-4-11(2)18-16(21)10-25-17(22)12-5-8-14(19-13-6-7-13)15(9-12)20(23)24/h5,8-9,11,13,19H,3-4,6-7,10H2,1-2H3,(H,18,21)/t11-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate has a molecular weight of 349.39 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate is sourced from PubChem (CID 7649901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).