(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]butanamide

C18H27ClN2O2 — CID 100708064

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]butanamide
SMILESCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](CC)C(=O)N[C@H](C)CC
InChIInChI=1S/C18H27ClN2O2/c1-5-13(4)20-18(23)16(6-2)21(17(22)7-3)12-14-8-10-15(19)11-9-14/h8-11,13,16H,5-7,12H2,1-4H3,(H,20,23)/t13-,16+/m1/s1
InChIKeyOOKZXAWSKUXUAW-CJNGLKHVSA-N
MW338.88 g/mol
LogP3.77
Rot. Bonds8

About (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]butanamide (PubChem CID 100708064) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]butanamide
PubChem CID100708064
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]butanamide
SMILESCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](CC)C(=O)N[C@H](C)CC
InChIInChI=1S/C18H27ClN2O2/c1-5-13(4)20-18(23)16(6-2)21(17(22)7-3)12-14-8-10-15(19)11-9-14/h8-11,13,16H,5-7,12H2,1-4H3,(H,20,23)/t13-,16+/m1/s1
InChIKeyOOKZXAWSKUXUAW-CJNGLKHVSA-N
XLogP3.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100703797
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]propanamide
CID 100566703
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100647914
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100647928
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100683112
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 100698696
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100712783
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]butanamide
CID 100708371
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100708164
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]butanamide
CID 100698809
2-[(4-chlorophenyl)methyl-propanoylamino]-N-(2-methylpropyl)butanamide
CID 132700111
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
CID 100703862

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]butanamide (CID 100708064) is (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]butanamide is CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](CC)C(=O)N[C@H](C)CC.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]butanamide?
The InChIKey is OOKZXAWSKUXUAW-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-5-13(4)20-18(23)16(6-2)21(17(22)7-3)12-14-8-10-15(19)11-9-14/h8-11,13,16H,5-7,12H2,1-4H3,(H,20,23)/t13-,16+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]butanamide has a molecular weight of 338.88 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]butanamide is sourced from PubChem (CID 100708064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).