(2S)-2-(dimethylamino)-4-methyl-N-[1-(4-nitrophenyl)-3-oxobutan-2-yl]pentanamide

C18H27N3O4 — CID 54126929

IUPAC(2S)-2-(dimethylamino)-4-methyl-N-[1-(4-nitrophenyl)-3-oxobutan-2-yl]pentanamide
SMILESCC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](CC(C)C)N(C)C
InChIInChI=1S/C18H27N3O4/c1-12(2)10-17(20(4)5)18(23)19-16(13(3)22)11-14-6-8-15(9-7-14)21(24)25/h6-9,12,16-17H,10-11H2,1-5H3,(H,19,23)/t16?,17-/m0/s1
InChIKeyCXZVIEGVRUVQFO-DJNXLDHESA-N
MW349.43 g/mol
LogP2.19
Rot. Bonds9

About (2S)-2-(dimethylamino)-4-methyl-N-[1-(4-nitrophenyl)-3-oxobutan-2-yl]pentanamide

(2S)-2-(dimethylamino)-4-methyl-N-[1-(4-nitrophenyl)-3-oxobutan-2-yl]pentanamide (PubChem CID 54126929) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-4-methyl-N-[1-(4-nitrophenyl)-3-oxobutan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-4-methyl-N-[1-(4-nitrophenyl)-3-oxobutan-2-yl]pentanamide
PubChem CID54126929
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(2S)-2-(dimethylamino)-4-methyl-N-[1-(4-nitrophenyl)-3-oxobutan-2-yl]pentanamide
SMILESCC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](CC(C)C)N(C)C
InChIInChI=1S/C18H27N3O4/c1-12(2)10-17(20(4)5)18(23)19-16(13(3)22)11-14-6-8-15(9-7-14)21(24)25/h6-9,12,16-17H,10-11H2,1-5H3,(H,19,23)/t16?,17-/m0/s1
InChIKeyCXZVIEGVRUVQFO-DJNXLDHESA-N
XLogP2.19
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

tert-butyl N-[(2S)-1-[[(2S)-1-(tert-butylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 70298868
2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid
CID 1270
N-hydroxy-3-(4-nitrophenyl)-2-(propan-2-ylamino)propanamide
CID 23148382
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
(2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride
CID 67929377
(2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one
CID 130354988
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one
CID 12727858
(2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 56661759
(2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67631664
(2S)-N-hydroxy-3-(4-nitrophenyl)-2-(propylamino)propanamide
CID 87750218
(2R)-2-acetamido-N-(3-hydroxypropyl)-3-(4-nitrophenyl)propanamide
CID 88742419

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-4-methyl-N-[1-(4-nitrophenyl)-3-oxobutan-2-yl]pentanamide?
The IUPAC name of (2S)-2-(dimethylamino)-4-methyl-N-[1-(4-nitrophenyl)-3-oxobutan-2-yl]pentanamide (CID 54126929) is (2S)-2-(dimethylamino)-4-methyl-N-[1-(4-nitrophenyl)-3-oxobutan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-(dimethylamino)-4-methyl-N-[1-(4-nitrophenyl)-3-oxobutan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-(dimethylamino)-4-methyl-N-[1-(4-nitrophenyl)-3-oxobutan-2-yl]pentanamide is CC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](CC(C)C)N(C)C.
What is the InChIKey of (2S)-2-(dimethylamino)-4-methyl-N-[1-(4-nitrophenyl)-3-oxobutan-2-yl]pentanamide?
The InChIKey is CXZVIEGVRUVQFO-DJNXLDHESA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12(2)10-17(20(4)5)18(23)19-16(13(3)22)11-14-6-8-15(9-7-14)21(24)25/h6-9,12,16-17H,10-11H2,1-5H3,(H,19,23)/t16?,17-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-4-methyl-N-[1-(4-nitrophenyl)-3-oxobutan-2-yl]pentanamide?
(2S)-2-(dimethylamino)-4-methyl-N-[1-(4-nitrophenyl)-3-oxobutan-2-yl]pentanamide has a molecular weight of 349.43 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-4-methyl-N-[1-(4-nitrophenyl)-3-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 54126929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).