methyl (2R,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)butanoate

C16H24N2O4 — CID 125180686

IUPACmethyl (2R,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H](N)C(C)C)[C@H](C)c1ccc(O)cc1
InChIInChI=1S/C16H24N2O4/c1-9(2)13(17)15(20)18-14(16(21)22-4)10(3)11-5-7-12(19)8-6-11/h5-10,13-14,19H,17H2,1-4H3,(H,18,20)/t10-,13+,14-/m1/s1
InChIKeyLOOCZZNRPNFMNL-DDTOSNHZSA-N
MW308.38 g/mol
LogP1.14
Rot. Bonds6

About methyl (2R,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)butanoate

methyl (2R,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)butanoate (PubChem CID 125180686) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl (2R,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)butanoate
PubChem CID125180686
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Namemethyl (2R,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H](N)C(C)C)[C@H](C)c1ccc(O)cc1
InChIInChI=1S/C16H24N2O4/c1-9(2)13(17)15(20)18-14(16(21)22-4)10(3)11-5-7-12(19)8-6-11/h5-10,13-14,19H,17H2,1-4H3,(H,18,20)/t10-,13+,14-/m1/s1
InChIKeyLOOCZZNRPNFMNL-DDTOSNHZSA-N
XLogP1.14
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)butanoate with MolForge

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Related Compounds

methyl 2-amino-3-(4-hydroxyphenyl)butanoate
CID 83909294
methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate
CID 43383228
methyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate
CID 104904819
(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 99722899
methyl 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-3-methylbutanoate
CID 106312267
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoate
CID 175836983
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 163042712
(2R)-2-amino-3-methyl-N-[1-(4-methylphenyl)ethyl]butanamide
CID 79012258
(2R)-2-amino-3-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 81357169
2-amino-3-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 81356918
methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate
CID 55071607
(2S,3S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653887

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)butanoate?
The IUPAC name of methyl (2R,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)butanoate (CID 125180686) is methyl (2R,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)butanoate.
What is the SMILES notation for methyl (2R,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)butanoate?
The canonical SMILES for methyl (2R,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)butanoate is COC(=O)[C@H](NC(=O)[C@@H](N)C(C)C)[C@H](C)c1ccc(O)cc1.
What is the InChIKey of methyl (2R,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)butanoate?
The InChIKey is LOOCZZNRPNFMNL-DDTOSNHZSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-9(2)13(17)15(20)18-14(16(21)22-4)10(3)11-5-7-12(19)8-6-11/h5-10,13-14,19H,17H2,1-4H3,(H,18,20)/t10-,13+,14-/m1/s1.
What are the key properties of methyl (2R,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)butanoate?
methyl (2R,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)butanoate has a molecular weight of 308.38 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)butanoate is sourced from PubChem (CID 125180686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).