N-[(2S)-1-(methylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]hexanamide

C16H23N3O4 — CID 90920302

IUPACN-[(2S)-1-(methylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NC
InChIInChI=1S/C16H23N3O4/c1-3-4-5-6-15(20)18-14(16(21)17-2)11-12-7-9-13(10-8-12)19(22)23/h7-10,14H,3-6,11H2,1-2H3,(H,17,21)(H,18,20)/t14-/m0/s1
InChIKeyCNOHUWHGJRUGHH-AWEZNQCLSA-N
MW321.38 g/mol
LogP1.95
Rot. Bonds9

About N-[(2S)-1-(methylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]hexanamide

N-[(2S)-1-(methylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]hexanamide (PubChem CID 90920302) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[(2S)-1-(methylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]hexanamide.

Molecular Properties

Compound NameN-[(2S)-1-(methylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]hexanamide
PubChem CID90920302
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC NameN-[(2S)-1-(methylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NC
InChIInChI=1S/C16H23N3O4/c1-3-4-5-6-15(20)18-14(16(21)17-2)11-12-7-9-13(10-8-12)19(22)23/h7-10,14H,3-6,11H2,1-2H3,(H,17,21)(H,18,20)/t14-/m0/s1
InChIKeyCNOHUWHGJRUGHH-AWEZNQCLSA-N
XLogP1.95
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 143986713
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
4-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 7408160
N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide
CID 3092412
(2S)-2-[[(2S)-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 11354963
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid
CID 107143905
N-[4-[(4-nitrophenyl)methylamino]phenyl]decanamide
CID 154663728
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(methylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]hexanamide?
The IUPAC name of N-[(2S)-1-(methylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]hexanamide (CID 90920302) is N-[(2S)-1-(methylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]hexanamide.
What is the SMILES notation for N-[(2S)-1-(methylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]hexanamide?
The canonical SMILES for N-[(2S)-1-(methylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]hexanamide is CCCCCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NC.
What is the InChIKey of N-[(2S)-1-(methylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]hexanamide?
The InChIKey is CNOHUWHGJRUGHH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-3-4-5-6-15(20)18-14(16(21)17-2)11-12-7-9-13(10-8-12)19(22)23/h7-10,14H,3-6,11H2,1-2H3,(H,17,21)(H,18,20)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-(methylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]hexanamide?
N-[(2S)-1-(methylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]hexanamide has a molecular weight of 321.38 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(methylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 90920302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).