(4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate

C14H20O2 — CID 59174150

IUPAC(4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate
SMILESCc1ccc(COC(=O)[C@@H](C)C(C)C)cc1
InChIInChI=1S/C14H20O2/c1-10(2)12(4)14(15)16-9-13-7-5-11(3)6-8-13/h5-8,10,12H,9H2,1-4H3/t12-/m0/s1
InChIKeyKLTMJWFCPFGCPQ-LBPRGKRZSA-N
MW220.31 g/mol
LogP3.33
Rot. Bonds4

About (4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate

(4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate (PubChem CID 59174150) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate
PubChem CID59174150
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate
SMILESCc1ccc(COC(=O)[C@@H](C)C(C)C)cc1
InChIInChI=1S/C14H20O2/c1-10(2)12(4)14(15)16-9-13-7-5-11(3)6-8-13/h5-8,10,12H,9H2,1-4H3/t12-/m0/s1
InChIKeyKLTMJWFCPFGCPQ-LBPRGKRZSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
[4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate
CID 176827947
benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate
CID 146569172
(2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid
CID 146503042
2-(4-methylphenoxy)propyl 2,3-dimethylbutanoate
CID 169153466
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
(4-methylphenyl)methyl 2-chloroacetate
CID 11275652
(4-methylphenyl)methyl N-aminocarbamate
CID 13494891
iodo (4-methylphenyl)methyl carbonate
CID 170151158
(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 7534292
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
4-amino-3-methyl-1-(4-methylphenyl)pentan-2-one
CID 116612281

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate?
The IUPAC name of (4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate (CID 59174150) is (4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate.
What is the SMILES notation for (4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate?
The canonical SMILES for (4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate is Cc1ccc(COC(=O)[C@@H](C)C(C)C)cc1.
What is the InChIKey of (4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate?
The InChIKey is KLTMJWFCPFGCPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20O2/c1-10(2)12(4)14(15)16-9-13-7-5-11(3)6-8-13/h5-8,10,12H,9H2,1-4H3/t12-/m0/s1.
What are the key properties of (4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate?
(4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate has a molecular weight of 220.31 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate is sourced from PubChem (CID 59174150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).