(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-(4-hydroxy-2-methoxyphenyl)propanoic acid

C15H22N2O5 — CID 57266066

IUPAC(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-(4-hydroxy-2-methoxyphenyl)propanoic acid
SMILESCOc1cc(O)ccc1C[C@H](NC(=O)CC(C)(C)N)C(=O)O
InChIInChI=1S/C15H22N2O5/c1-15(2,16)8-13(19)17-11(14(20)21)6-9-4-5-10(18)7-12(9)22-3/h4-5,7,11,18H,6,8,16H2,1-3H3,(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyWPLMKEBUMRYAAH-NSHDSACASA-N
MW310.35 g/mol
LogP0.64
Rot. Bonds7

About (2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-(4-hydroxy-2-methoxyphenyl)propanoic acid

(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-(4-hydroxy-2-methoxyphenyl)propanoic acid (PubChem CID 57266066) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is (2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-(4-hydroxy-2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-(4-hydroxy-2-methoxyphenyl)propanoic acid
PubChem CID57266066
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-(4-hydroxy-2-methoxyphenyl)propanoic acid
SMILESCOc1cc(O)ccc1C[C@H](NC(=O)CC(C)(C)N)C(=O)O
InChIInChI=1S/C15H22N2O5/c1-15(2,16)8-13(19)17-11(14(20)21)6-9-4-5-10(18)7-12(9)22-3/h4-5,7,11,18H,6,8,16H2,1-3H3,(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyWPLMKEBUMRYAAH-NSHDSACASA-N
XLogP0.64
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 84568095
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881208
(2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid
CID 64677368
ethyl 2-(4-hydroxy-2-methoxyphenyl)acetate
CID 105463832
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
(2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 57123967
(2R)-3-(4-hydroxyphenyl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 30047489
4-(hydroxymethyl)-3-methoxyphenol
CID 3759783
3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880601
(2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 64677575
methyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68762614
(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid
CID 104904437

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-(4-hydroxy-2-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-(4-hydroxy-2-methoxyphenyl)propanoic acid (CID 57266066) is (2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-(4-hydroxy-2-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-(4-hydroxy-2-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-(4-hydroxy-2-methoxyphenyl)propanoic acid is COc1cc(O)ccc1C[C@H](NC(=O)CC(C)(C)N)C(=O)O.
What is the InChIKey of (2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-(4-hydroxy-2-methoxyphenyl)propanoic acid?
The InChIKey is WPLMKEBUMRYAAH-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N2O5/c1-15(2,16)8-13(19)17-11(14(20)21)6-9-4-5-10(18)7-12(9)22-3/h4-5,7,11,18H,6,8,16H2,1-3H3,(H,17,19)(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-(4-hydroxy-2-methoxyphenyl)propanoic acid?
(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-(4-hydroxy-2-methoxyphenyl)propanoic acid has a molecular weight of 310.35 g/mol, XLogP of 0.64, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-(4-hydroxy-2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 57266066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).