methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium

C15H23N4O4+ — CID 9302700

IUPACmethyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium
SMILESCCCNC(=O)C[NH+](C)[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O4/c1-4-9-16-14(20)10-18(3)11(2)15(21)17-12-7-5-6-8-13(12)19(22)23/h5-8,11H,4,9-10H2,1-3H3,(H,16,20)(H,17,21)/p+1/t11-/m0/s1
InChIKeyCIBLVNRIWZCYDH-NSHDSACASA-O
MW323.37 g/mol
LogP-0.04
Rot. Bonds8

About methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium

methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium (PubChem CID 9302700) has the molecular formula C15H23N4O4+ and a molecular weight of 323.37 g/mol. Its IUPAC name is methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium.

Molecular Properties

Compound Namemethyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium
PubChem CID9302700
Molecular FormulaC15H23N4O4+
Molecular Weight323.37 g/mol
Exact Mass323.17
IUPAC Namemethyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium
SMILESCCCNC(=O)C[NH+](C)[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O4/c1-4-9-16-14(20)10-18(3)11(2)15(21)17-12-7-5-6-8-13(12)19(22)23/h5-8,11H,4,9-10H2,1-3H3,(H,16,20)(H,17,21)/p+1/t11-/m0/s1
InChIKeyCIBLVNRIWZCYDH-NSHDSACASA-O
XLogP-0.04
TPSA105.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9302664
1-(2-nitrophenyl)-3-propylurea
CID 31682023
(2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8515540
2-(2-nitroanilino)-N-propylacetamide
CID 43398638
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9303058
[4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8517269
1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea
CID 25474622
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium
CID 8718537
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]azanium
CID 8767300
(4-ethylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 7830803

Frequently Asked Questions

What is the IUPAC name of methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium?
The IUPAC name of methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium (CID 9302700) is methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium.
What is the SMILES notation for methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium?
The canonical SMILES for methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium is CCCNC(=O)C[NH+](C)[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium?
The InChIKey is CIBLVNRIWZCYDH-NSHDSACASA-O. The full InChI is InChI=1S/C15H22N4O4/c1-4-9-16-14(20)10-18(3)11(2)15(21)17-12-7-5-6-8-13(12)19(22)23/h5-8,11H,4,9-10H2,1-3H3,(H,16,20)(H,17,21)/p+1/t11-/m0/s1.
What are the key properties of methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium?
methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium has a molecular weight of 323.37 g/mol, XLogP of -0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium is sourced from PubChem (CID 9302700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).