(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid

C13H17NO4 — CID 28934153

IUPAC(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-8(2)12(13(17)18)14-11(16)7-9-3-5-10(15)6-4-9/h3-6,8,12,15H,7H2,1-2H3,(H,14,16)(H,17,18)/t12-/m1/s1
InChIKeyMNUDLFLEPDHCCR-GFCCVEGCSA-N
MW251.28 g/mol
LogP1.16
Rot. Bonds5

About (2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid

(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 28934153) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid
PubChem CID28934153
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-8(2)12(13(17)18)14-11(16)7-9-3-5-10(15)6-4-9/h3-6,8,12,15H,7H2,1-2H3,(H,14,16)(H,17,18)/t12-/m1/s1
InChIKeyMNUDLFLEPDHCCR-GFCCVEGCSA-N
XLogP1.16
TPSA86.63 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 ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-methyl-2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid
CID 119369042
2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 60657023
(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
CID 119360442
(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid
CID 40551618
3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 43235600
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 119348408
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 53348770
(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 99722899
(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137608
2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 119348409
(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 2084038
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-methylbutanoic acid
CID 24984495

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid (CID 28934153) is (2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is MNUDLFLEPDHCCR-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(2)12(13(17)18)14-11(16)7-9-3-5-10(15)6-4-9/h3-6,8,12,15H,7H2,1-2H3,(H,14,16)(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid?
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 28934153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).