(2S)-2-amino-3-[(3,5-dimethylphenyl)methyl]butanedioic acid

C13H17NO4 — CID 44587882

IUPAC(2S)-2-amino-3-[(3,5-dimethylphenyl)methyl]butanedioic acid
SMILESCc1cc(C)cc(CC(C(=O)O)[C@H](N)C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-7-3-8(2)5-9(4-7)6-10(12(15)16)11(14)13(17)18/h3-5,10-11H,6,14H2,1-2H3,(H,15,16)(H,17,18)/t10?,11-/m0/s1
InChIKeySHFGXRFXRAYQKD-DTIOYNMSSA-N
MW251.28 g/mol
LogP0.96
Rot. Bonds5

About (2S)-2-amino-3-[(3,5-dimethylphenyl)methyl]butanedioic acid

(2S)-2-amino-3-[(3,5-dimethylphenyl)methyl]butanedioic acid (PubChem CID 44587882) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S)-2-amino-3-[(3,5-dimethylphenyl)methyl]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(3,5-dimethylphenyl)methyl]butanedioic acid
PubChem CID44587882
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2S)-2-amino-3-[(3,5-dimethylphenyl)methyl]butanedioic acid
SMILESCc1cc(C)cc(CC(C(=O)O)[C@H](N)C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-7-3-8(2)5-9(4-7)6-10(12(15)16)11(14)13(17)18/h3-5,10-11H,6,14H2,1-2H3,(H,15,16)(H,17,18)/t10?,11-/m0/s1
InChIKeySHFGXRFXRAYQKD-DTIOYNMSSA-N
XLogP0.96
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 89183775
(2R)-2-amino-N-[1-(3,5-dimethylphenyl)propan-2-yl]propanamide
CID 119336726
5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid
CID 104681094
(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid
CID 11659028
2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid
CID 83969909
3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid
CID 133237900
(2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 140580984
(2R)-2-amino-3-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 118878667
4-amino-N-[1-(3,5-dimethylphenyl)propan-2-yl]pentanamide
CID 120563508
2-[(3,5-dimethylphenyl)methyl]-3,3-diphenylbutanoic acid
CID 23221685
1,3-bis(3,5-dimethylphenyl)propan-2-ol
CID 63411020
(2S)-2-amino-N-[1-(3,5-dimethylphenyl)propan-2-yl]-4-methylpentanamide
CID 119806715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(3,5-dimethylphenyl)methyl]butanedioic acid?
The IUPAC name of (2S)-2-amino-3-[(3,5-dimethylphenyl)methyl]butanedioic acid (CID 44587882) is (2S)-2-amino-3-[(3,5-dimethylphenyl)methyl]butanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-[(3,5-dimethylphenyl)methyl]butanedioic acid?
The canonical SMILES for (2S)-2-amino-3-[(3,5-dimethylphenyl)methyl]butanedioic acid is Cc1cc(C)cc(CC(C(=O)O)[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-3-[(3,5-dimethylphenyl)methyl]butanedioic acid?
The InChIKey is SHFGXRFXRAYQKD-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7-3-8(2)5-9(4-7)6-10(12(15)16)11(14)13(17)18/h3-5,10-11H,6,14H2,1-2H3,(H,15,16)(H,17,18)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(3,5-dimethylphenyl)methyl]butanedioic acid?
(2S)-2-amino-3-[(3,5-dimethylphenyl)methyl]butanedioic acid has a molecular weight of 251.28 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(3,5-dimethylphenyl)methyl]butanedioic acid is sourced from PubChem (CID 44587882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).