methyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate

C15H22N2O4 — CID 104904819

IUPACmethyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C(N)Cc1ccc(O)cc1)C(C)C
InChIInChI=1S/C15H22N2O4/c1-9(2)13(15(20)21-3)17-14(19)12(16)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,8,16H2,1-3H3,(H,17,19)/t12?,13-/m0/s1
InChIKeyFBTZPRIAPPEAHD-ABLWVSNPSA-N
MW294.35 g/mol
LogP0.58
Rot. Bonds6

About methyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate (PubChem CID 104904819) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate
PubChem CID104904819
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C(N)Cc1ccc(O)cc1)C(C)C
InChIInChI=1S/C15H22N2O4/c1-9(2)13(15(20)21-3)17-14(19)12(16)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,8,16H2,1-3H3,(H,17,19)/t12?,13-/m0/s1
InChIKeyFBTZPRIAPPEAHD-ABLWVSNPSA-N
XLogP0.58
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoate
CID 175836983
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanamide
CID 7023501
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 139658611
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 19953981
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(1-methoxypropan-2-yl)propanamide
CID 61148762
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 23114441
(2R)-2-amino-N-(1-hydroxy-3-methylbutan-2-yl)-3-(4-hydroxyphenyl)propanamide
CID 104905321
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18223403
2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18231900
4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18232198

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate (CID 104904819) is methyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)C(N)Cc1ccc(O)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate?
The InChIKey is FBTZPRIAPPEAHD-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9(2)13(15(20)21-3)17-14(19)12(16)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,8,16H2,1-3H3,(H,17,19)/t12?,13-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate has a molecular weight of 294.35 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 104904819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).