benzyl (2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoate;(2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoic acid;methanol

C36H52N2O7 — CID 159226006

IUPACbenzyl (2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoate;(2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoic acid;methanol
SMILESCC(C)[C@@H](C(=O)O)N(C)CCc1ccc(O)cc1.CC(C)[C@@H](C(=O)OCc1ccccc1)N(C)CCc1ccc(O)cc1.CO
InChIInChI=1S/C21H27NO3.C14H21NO3.CH4O/c1-16(2)20(21(24)25-15-18-7-5-4-6-8-18)22(3)14-13-17-9-11-19(23)12-10-17;1-10(2)13(14(17)18)15(3)9-8-11-4-6-12(16)7-5-11;1-2/h4-12,16,20,23H,13-15H2,1-3H3;4-7,10,13,16H,8-9H2,1-3H3,(H,17,18);2H,1H3/t20-;13-;/m00./s1
InChIKeyKSHHYPWTVPQTQO-STSLMOMBSA-N
MW624.82 g/mol
LogP5.22
Rot. Bonds14

About benzyl (2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoate;(2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoic acid;methanol

benzyl (2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoate;(2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoic acid;methanol (PubChem CID 159226006) has the molecular formula C36H52N2O7 and a molecular weight of 624.82 g/mol. Its IUPAC name is benzyl (2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoate;(2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoic acid;methanol.

Molecular Properties

Compound Namebenzyl (2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoate;(2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoic acid;methanol
PubChem CID159226006
Molecular FormulaC36H52N2O7
Molecular Weight624.82 g/mol
Exact Mass624.38
IUPAC Namebenzyl (2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoate;(2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoic acid;methanol
SMILESCC(C)[C@@H](C(=O)O)N(C)CCc1ccc(O)cc1.CC(C)[C@@H](C(=O)OCc1ccccc1)N(C)CCc1ccc(O)cc1.CO
InChIInChI=1S/C21H27NO3.C14H21NO3.CH4O/c1-16(2)20(21(24)25-15-18-7-5-4-6-8-18)22(3)14-13-17-9-11-19(23)12-10-17;1-10(2)13(14(17)18)15(3)9-8-11-4-6-12(16)7-5-11;1-2/h4-12,16,20,23H,13-15H2,1-3H3;4-7,10,13,16H,8-9H2,1-3H3,(H,17,18);2H,1H3/t20-;13-;/m00./s1
InChIKeyKSHHYPWTVPQTQO-STSLMOMBSA-N
XLogP5.22
TPSA130.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate
CID 126567137
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
benzyl 2-[2-[4-[[2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate
CID 123802560
2-[methyl(2-phenylethyl)amino]propanamide
CID 47280413
butyl (2S)-3-methyl-2-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoate
CID 118475732
3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid
CID 123377624
2-[methyl(2-phenylethyl)amino]-1-phenylpropan-1-one
CID 65487247
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
CID 159301489
(3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one
CID 129091921
methyl 2-methyl-3-[methyl(2-phenylethyl)amino]butanoate
CID 79414965
benzyl 2-[ethyl(methyl)amino]-4-methylpentanoate
CID 142105808

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoate;(2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoic acid;methanol?
The IUPAC name of benzyl (2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoate;(2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoic acid;methanol (CID 159226006) is benzyl (2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoate;(2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoic acid;methanol.
What is the SMILES notation for benzyl (2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoate;(2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoic acid;methanol?
The canonical SMILES for benzyl (2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoate;(2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoic acid;methanol is CC(C)[C@@H](C(=O)O)N(C)CCc1ccc(O)cc1.CC(C)[C@@H](C(=O)OCc1ccccc1)N(C)CCc1ccc(O)cc1.CO.
What is the InChIKey of benzyl (2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoate;(2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoic acid;methanol?
The InChIKey is KSHHYPWTVPQTQO-STSLMOMBSA-N. The full InChI is InChI=1S/C21H27NO3.C14H21NO3.CH4O/c1-16(2)20(21(24)25-15-18-7-5-4-6-8-18)22(3)14-13-17-9-11-19(23)12-10-17;1-10(2)13(14(17)18)15(3)9-8-11-4-6-12(16)7-5-11;1-2/h4-12,16,20,23H,13-15H2,1-3H3;4-7,10,13,16H,8-9H2,1-3H3,(H,17,18);2H,1H3/t20-;13-;/m00./s1.
What are the key properties of benzyl (2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoate;(2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoic acid;methanol?
benzyl (2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoate;(2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoic acid;methanol has a molecular weight of 624.82 g/mol, XLogP of 5.22, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoate;(2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoic acid;methanol is sourced from PubChem (CID 159226006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).