[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate

C15H19N3O6 — CID 9008398

IUPAC[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate
SMILESCCCNC(=O)[C@@H](C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19N3O6/c1-3-8-16-14(20)10(2)17-13(19)9-24-15(21)11-4-6-12(7-5-11)18(22)23/h4-7,10H,3,8-9H2,1-2H3,(H,16,20)(H,17,19)/t10-/m1/s1
InChIKeyPNQFCLLXSIPCRA-SNVBAGLBSA-N
MW337.33 g/mol
LogP0.78
Rot. Bonds8

About [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate

[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate (PubChem CID 9008398) has the molecular formula C15H19N3O6 and a molecular weight of 337.33 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate
PubChem CID9008398
Molecular FormulaC15H19N3O6
Molecular Weight337.33 g/mol
Exact Mass337.13
IUPAC Name[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate
SMILESCCCNC(=O)[C@@H](C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19N3O6/c1-3-8-16-14(20)10(2)17-13(19)9-24-15(21)11-4-6-12(7-5-11)18(22)23/h4-7,10H,3,8-9H2,1-2H3,(H,16,20)(H,17,19)/t10-/m1/s1
InChIKeyPNQFCLLXSIPCRA-SNVBAGLBSA-N
XLogP0.78
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 50.78
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)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 9290468
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2640474
[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 9008540
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 6-chloropyridine-3-carboxylate
CID 9201685
(2R)-2-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
CID 8587785
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8808664
(2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide
CID 39963659
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018937
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(dimethylamino)benzoate
CID 9228838
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate
CID 9014607
N-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 102479572

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate?
The IUPAC name of [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate (CID 9008398) is [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate is CCCNC(=O)[C@@H](C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate?
The InChIKey is PNQFCLLXSIPCRA-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19N3O6/c1-3-8-16-14(20)10(2)17-13(19)9-24-15(21)11-4-6-12(7-5-11)18(22)23/h4-7,10H,3,8-9H2,1-2H3,(H,16,20)(H,17,19)/t10-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate?
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate has a molecular weight of 337.33 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate is sourced from PubChem (CID 9008398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).