(2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide

C17H25ClN2O2 — CID 100570597

IUPAC(2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CC
InChIInChI=1S/C17H25ClN2O2/c1-4-11-19-17(22)15(5-2)20(16(21)6-3)12-13-9-7-8-10-14(13)18/h7-10,15H,4-6,11-12H2,1-3H3,(H,19,22)/t15-/m0/s1
InChIKeyZROSHTFMBAWFMW-HNNXBMFYSA-N
MW324.85 g/mol
LogP3.38
Rot. Bonds8

About (2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide

(2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide (PubChem CID 100570597) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide
PubChem CID100570597
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name(2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CC
InChIInChI=1S/C17H25ClN2O2/c1-4-11-19-17(22)15(5-2)20(16(21)6-3)12-13-9-7-8-10-14(13)18/h7-10,15H,4-6,11-12H2,1-3H3,(H,19,22)/t15-/m0/s1
InChIKeyZROSHTFMBAWFMW-HNNXBMFYSA-N
XLogP3.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide
CID 100570768
2-[(2-chlorophenyl)methyl-propanoylamino]-N-methylbutanamide
CID 132650062
(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549818
(2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide
CID 100563913
(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100603825
(2R)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide
CID 100568172
(2S)-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100576993
(2S)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide
CID 100569635
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
CID 100563936
2-[(2-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-propylbutanamide
CID 132669737
2-[(2-chlorophenyl)methyl-propanoylamino]-N-cyclohexylbutanamide
CID 132761965
(2R)-2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-propylbutanamide
CID 100542315

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide (CID 100570597) is (2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CC.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide?
The InChIKey is ZROSHTFMBAWFMW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-4-11-19-17(22)15(5-2)20(16(21)6-3)12-13-9-7-8-10-14(13)18/h7-10,15H,4-6,11-12H2,1-3H3,(H,19,22)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide?
(2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide has a molecular weight of 324.85 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide is sourced from PubChem (CID 100570597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).