4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid

C14H18ClNO3 — CID 103498873

IUPAC4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3/c1-8(9(2)14(18)19)13(17)16-10(3)11-4-6-12(15)7-5-11/h4-10H,1-3H3,(H,16,17)(H,18,19)/t8?,9?,10-/m1/s1
InChIKeyLTMYYKWXRMPSIQ-UDNWOFFPSA-N
MW283.75 g/mol
LogP2.87
Rot. Bonds5

About 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid

4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103498873) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103498873
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3/c1-8(9(2)14(18)19)13(17)16-10(3)11-4-6-12(15)7-5-11/h4-10H,1-3H3,(H,16,17)(H,18,19)/t8?,9?,10-/m1/s1
InChIKeyLTMYYKWXRMPSIQ-UDNWOFFPSA-N
XLogP2.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497036
4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498878
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
2-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-phenylacetamide
CID 81352338
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoic acid
CID 68768818
(2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid
CID 54964203
(2S)-2-amino-N-[1-(4-chlorophenyl)ethyl]-2-phenylacetamide
CID 104897669
(2R)-2-(4-chlorophenyl)-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945468
2-amino-N-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 76896717
(2R)-2-(4-chlorophenoxy)-N-[(1R)-1-(4-chlorophenyl)ethyl]propanamide
CID 8751655
2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-methylpentanamide
CID 81354853
(2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966036

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid (CID 103498873) is 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)N[C@H](C)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is LTMYYKWXRMPSIQ-UDNWOFFPSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-8(9(2)14(18)19)13(17)16-10(3)11-4-6-12(15)7-5-11/h4-10H,1-3H3,(H,16,17)(H,18,19)/t8?,9?,10-/m1/s1.
What are the key properties of 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid?
4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 283.75 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103498873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).