(2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide

C17H25ClN2O2 — CID 30764658

IUPAC(2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide
SMILESCC(C)C(=O)NCCNC(=O)[C@H](c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C17H25ClN2O2/c1-11(2)15(13-5-7-14(18)8-6-13)17(22)20-10-9-19-16(21)12(3)4/h5-8,11-12,15H,9-10H2,1-4H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyOXWQZPCNFXNCSW-HNNXBMFYSA-N
MW324.85 g/mol
LogP2.97
Rot. Bonds7

About (2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide

(2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide (PubChem CID 30764658) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide
PubChem CID30764658
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name(2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide
SMILESCC(C)C(=O)NCCNC(=O)[C@H](c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C17H25ClN2O2/c1-11(2)15(13-5-7-14(18)8-6-13)17(22)20-10-9-19-16(21)12(3)4/h5-8,11-12,15H,9-10H2,1-4H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyOXWQZPCNFXNCSW-HNNXBMFYSA-N
XLogP2.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid
CID 107834611
2-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3-methylbutanamide
CID 4264169
N-[2-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]ethyl]-2-methylpropanamide
CID 46486322
2-(4-chlorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-3-methylbutanamide
CID 79030912
2-(4-chlorophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)-3-methylbutanamide
CID 63294733
3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid
CID 106107784
1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449634
2-(4-chlorophenyl)-3-methylbutanethioic S-acid
CID 12774585
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-methylpropanamide
CID 82117612
lithium 2-(4-chlorophenyl)-3-methylbutanoate
CID 139900387
2-(4-chlorophenyl)-N-(4-hydroxy-3-methylbutan-2-yl)-3-methylbutanamide
CID 115770820
1-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-pentylthiourea
CID 9187630

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide (CID 30764658) is (2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide is CC(C)C(=O)NCCNC(=O)[C@H](c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide?
The InChIKey is OXWQZPCNFXNCSW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-11(2)15(13-5-7-14(18)8-6-13)17(22)20-10-9-19-16(21)12(3)4/h5-8,11-12,15H,9-10H2,1-4H3,(H,19,21)(H,20,22)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide?
(2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide has a molecular weight of 324.85 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide is sourced from PubChem (CID 30764658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).