(2R)-N-(2-methoxy-4-nitrophenyl)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide

C21H27N3O4 — CID 8645964

IUPAC(2R)-N-(2-methoxy-4-nitrophenyl)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)N[C@@H](CC(C)C)c1ccccc1
InChIInChI=1S/C21H27N3O4/c1-14(2)12-19(16-8-6-5-7-9-16)22-15(3)21(25)23-18-11-10-17(24(26)27)13-20(18)28-4/h5-11,13-15,19,22H,12H2,1-4H3,(H,23,25)/t15-,19+/m1/s1
InChIKeyZSDXGMMYRZZCRT-BEFAXECRSA-N
MW385.46 g/mol
LogP4.31
Rot. Bonds9

About (2R)-N-(2-methoxy-4-nitrophenyl)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide

(2R)-N-(2-methoxy-4-nitrophenyl)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide (PubChem CID 8645964) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2R)-N-(2-methoxy-4-nitrophenyl)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-methoxy-4-nitrophenyl)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide
PubChem CID8645964
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(2R)-N-(2-methoxy-4-nitrophenyl)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)N[C@@H](CC(C)C)c1ccccc1
InChIInChI=1S/C21H27N3O4/c1-14(2)12-19(16-8-6-5-7-9-16)22-15(3)21(25)23-18-11-10-17(24(26)27)13-20(18)28-4/h5-11,13-15,19,22H,12H2,1-4H3,(H,23,25)/t15-,19+/m1/s1
InChIKeyZSDXGMMYRZZCRT-BEFAXECRSA-N
XLogP4.31
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
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

(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide
CID 61179493
(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid
CID 62881546
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782184
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494
2-methylpropyl N-(2-methoxy-4-nitrophenyl)carbamate
CID 18877565
1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886341
2-(2-methoxy-4-nitroanilino)-2-phenylacetic acid
CID 70136769
1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 3770997
(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide
CID 8645952
methyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate
CID 52527061

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-methoxy-4-nitrophenyl)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide?
The IUPAC name of (2R)-N-(2-methoxy-4-nitrophenyl)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide (CID 8645964) is (2R)-N-(2-methoxy-4-nitrophenyl)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(2-methoxy-4-nitrophenyl)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide?
The canonical SMILES for (2R)-N-(2-methoxy-4-nitrophenyl)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)N[C@@H](CC(C)C)c1ccccc1.
What is the InChIKey of (2R)-N-(2-methoxy-4-nitrophenyl)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide?
The InChIKey is ZSDXGMMYRZZCRT-BEFAXECRSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14(2)12-19(16-8-6-5-7-9-16)22-15(3)21(25)23-18-11-10-17(24(26)27)13-20(18)28-4/h5-11,13-15,19,22H,12H2,1-4H3,(H,23,25)/t15-,19+/m1/s1.
What are the key properties of (2R)-N-(2-methoxy-4-nitrophenyl)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide?
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide has a molecular weight of 385.46 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-methoxy-4-nitrophenyl)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide is sourced from PubChem (CID 8645964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).