(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid

C14H19NO4 — CID 61137608

IUPAC(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1O)C(=O)O
InChIInChI=1S/C14H19NO4/c1-9(2)13(14(18)19)15-12(17)8-7-10-5-3-4-6-11(10)16/h3-6,9,13,16H,7-8H2,1-2H3,(H,15,17)(H,18,19)/t13-/m0/s1
InChIKeyDOYDJRCBFPIMDW-ZDUSSCGKSA-N
MW265.31 g/mol
LogP1.55
Rot. Bonds6

About (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid

(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid (PubChem CID 61137608) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid
PubChem CID61137608
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1O)C(=O)O
InChIInChI=1S/C14H19NO4/c1-9(2)13(14(18)19)15-12(17)8-7-10-5-3-4-6-11(10)16/h3-6,9,13,16H,7-8H2,1-2H3,(H,15,17)(H,18,19)/t13-/m0/s1
InChIKeyDOYDJRCBFPIMDW-ZDUSSCGKSA-N
XLogP1.55
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
CID 79011047
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79011146
2-[3-(2-hydroxyphenyl)propanoylamino]propanoic acid
CID 43241188
methyl 2-[3-(2-hydroxyphenyl)propanoylamino]propanoate
CID 60712354
(2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid
CID 119193793
2-[3-(furan-2-yl)propanoylamino]-3-methylbutanoic acid
CID 43183392
2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide
CID 107329581
N-[(2S)-1-cyanopropan-2-yl]-3-(2-hydroxyphenyl)propanamide
CID 94817990
(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid
CID 79009473
2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 119348409
1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid
CID 174536151
(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 2084038

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid (CID 61137608) is (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CCc1ccccc1O)C(=O)O.
What is the InChIKey of (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid?
The InChIKey is DOYDJRCBFPIMDW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)13(14(18)19)15-12(17)8-7-10-5-3-4-6-11(10)16/h3-6,9,13,16H,7-8H2,1-2H3,(H,15,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid?
(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 61137608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).