(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide

C14H21ClN2O — CID 93469731

IUPAC(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(C)[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C14H21ClN2O/c1-9(2)13(16)14(18)17(4)10(3)11-6-5-7-12(15)8-11/h5-10,13H,16H2,1-4H3/t10-,13-/m0/s1
InChIKeyGCKRLGREYLFMIA-GWCFXTLKSA-N
MW268.79 g/mol
LogP2.84
Rot. Bonds4

About (2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide

(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide (PubChem CID 93469731) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
PubChem CID93469731
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(C)[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C14H21ClN2O/c1-9(2)13(16)14(18)17(4)10(3)11-6-5-7-12(15)8-11/h5-10,13H,16H2,1-4H3/t10-,13-/m0/s1
InChIKeyGCKRLGREYLFMIA-GWCFXTLKSA-N
XLogP2.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-phenylacetamide
CID 61157254
2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 62984154
1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea
CID 62979523
N-[1-(3-chlorophenyl)ethyl]-3-(ethylamino)-N,2-dimethylpropanamide
CID 62852041
N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
CID 76979761
2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide
CID 62983984
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate
CID 62979257
(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 79012263
4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992749
2-amino-6-chloro-N-[1-(3-chlorophenyl)ethyl]-N-methylbenzamide
CID 63659864
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea
CID 115587742

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide (CID 93469731) is (2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide is CC(C)[C@H](N)C(=O)N(C)[C@@H](C)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide?
The InChIKey is GCKRLGREYLFMIA-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-9(2)13(16)14(18)17(4)10(3)11-6-5-7-12(15)8-11/h5-10,13H,16H2,1-4H3/t10-,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide?
(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide has a molecular weight of 268.79 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 93469731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).