2-amino-N-[4-chloro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-4-methylpentanamide

C16H23ClN2O3 — CID 11688441

IUPAC2-amino-N-[4-chloro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-4-methylpentanamide
SMILESCC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)CCl
InChIInChI=1S/C16H23ClN2O3/c1-10(2)7-13(18)16(22)19-14(15(21)9-17)8-11-3-5-12(20)6-4-11/h3-6,10,13-14,20H,7-9,18H2,1-2H3,(H,19,22)
InChIKeyJZCBMGREALHODM-UHFFFAOYSA-N
MW326.82 g/mol
LogP1.60
Rot. Bonds8

About 2-amino-N-[4-chloro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-4-methylpentanamide

2-amino-N-[4-chloro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-4-methylpentanamide (PubChem CID 11688441) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 2-amino-N-[4-chloro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name2-amino-N-[4-chloro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-4-methylpentanamide
PubChem CID11688441
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name2-amino-N-[4-chloro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-4-methylpentanamide
SMILESCC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)CCl
InChIInChI=1S/C16H23ClN2O3/c1-10(2)7-13(18)16(22)19-14(15(21)9-17)8-11-3-5-12(20)6-4-11/h3-6,10,13-14,20H,7-9,18H2,1-2H3,(H,19,22)
InChIKeyJZCBMGREALHODM-UHFFFAOYSA-N
XLogP1.60
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18298706
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71419122
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18301591
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18298664
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18300353
3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250712
3-amino-4-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250854
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18301907
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 22702814
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18301794
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19954187
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18301810

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-chloro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-4-methylpentanamide?
The IUPAC name of 2-amino-N-[4-chloro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-4-methylpentanamide (CID 11688441) is 2-amino-N-[4-chloro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-4-methylpentanamide.
What is the SMILES notation for 2-amino-N-[4-chloro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-4-methylpentanamide?
The canonical SMILES for 2-amino-N-[4-chloro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-4-methylpentanamide is CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)CCl.
What is the InChIKey of 2-amino-N-[4-chloro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-4-methylpentanamide?
The InChIKey is JZCBMGREALHODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-10(2)7-13(18)16(22)19-14(15(21)9-17)8-11-3-5-12(20)6-4-11/h3-6,10,13-14,20H,7-9,18H2,1-2H3,(H,19,22).
What are the key properties of 2-amino-N-[4-chloro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-4-methylpentanamide?
2-amino-N-[4-chloro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-4-methylpentanamide has a molecular weight of 326.82 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-chloro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 11688441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).