(2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C15H22N2O4 — CID 103929543

IUPAC(2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)(C)[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-15(2,3)12(16)13(19)17-11(14(20)21)8-9-4-6-10(18)7-5-9/h4-7,11-12,18H,8,16H2,1-3H3,(H,17,19)(H,20,21)/t11-,12-/m0/s1
InChIKeySPTUFUJTPCKAMW-RYUDHWBXSA-N
MW294.35 g/mol
LogP0.88
Rot. Bonds5

About (2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 103929543) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID103929543
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)(C)[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-15(2,3)12(16)13(19)17-11(14(20)21)8-9-4-6-10(18)7-5-9/h4-7,11-12,18H,8,16H2,1-3H3,(H,17,19)(H,20,21)/t11-,12-/m0/s1
InChIKeySPTUFUJTPCKAMW-RYUDHWBXSA-N
XLogP0.88
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid
CID 61174366
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 171150433
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 66766651
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19950038
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 55104944
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
(2R)-2-(2-aminopentanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 103870745
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 103870708
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 65227624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 103929543) is (2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)(C)[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is SPTUFUJTPCKAMW-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,3)12(16)13(19)17-11(14(20)21)8-9-4-6-10(18)7-5-9/h4-7,11-12,18H,8,16H2,1-3H3,(H,17,19)(H,20,21)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 103929543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).