(2S,3S)-2-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylpropanoic acid

C36H47NO5 — CID 154721056

IUPAC(2S,3S)-2-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)NC[C@@](Cc1ccccc1)(C(=O)O)[C@@H](c1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H47NO5/c1-33(2,3)27-20-26(21-28(30(27)38)34(4,5)6)29(25-18-14-11-15-19-25)36(31(39)40,22-24-16-12-10-13-17-24)23-37-32(41)42-35(7,8)9/h10-21,29,38H,22-23H2,1-9H3,(H,37,41)(H,39,40)/t29-,36+/m0/s1
InChIKeyQAIMDAGHJCBTQT-RHBXAEEVSA-N
MW573.77 g/mol
LogP7.96
Rot. Bonds8

About (2S,3S)-2-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylpropanoic acid

(2S,3S)-2-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylpropanoic acid (PubChem CID 154721056) has the molecular formula C36H47NO5 and a molecular weight of 573.77 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylpropanoic acid
PubChem CID154721056
Molecular FormulaC36H47NO5
Molecular Weight573.77 g/mol
Exact Mass573.35
IUPAC Name(2S,3S)-2-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)NC[C@@](Cc1ccccc1)(C(=O)O)[C@@H](c1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H47NO5/c1-33(2,3)27-20-26(21-28(30(27)38)34(4,5)6)29(25-18-14-11-15-19-25)36(31(39)40,22-24-16-12-10-13-17-24)23-37-32(41)42-35(7,8)9/h10-21,29,38H,22-23H2,1-9H3,(H,37,41)(H,39,40)/t29-,36+/m0/s1
InChIKeyQAIMDAGHJCBTQT-RHBXAEEVSA-N
XLogP7.96
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.77
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid
CID 132551082
3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(pyridin-2-ylmethyl)butanoic acid
CID 106488818
2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
CID 154944606
tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate
CID 71665188
(2S,3S)-2-(aminomethyl)-2-benzyl-3-(4-hydroxyphenyl)-3-phenylpropanoic acid
CID 154721057
tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate
CID 67723796
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoic acid
CID 121366415
tert-butyl N-[2-[(2-methyl-1-phenylpropyl)amino]ethyl]carbamate
CID 115606965
N-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]acetamide
CID 139761934
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
tert-butyl N-[2-[3-[2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]ethyl]carbamate
CID 66781839

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylpropanoic acid?
The IUPAC name of (2S,3S)-2-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylpropanoic acid (CID 154721056) is (2S,3S)-2-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S,3S)-2-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylpropanoic acid?
The canonical SMILES for (2S,3S)-2-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylpropanoic acid is CC(C)(C)OC(=O)NC[C@@](Cc1ccccc1)(C(=O)O)[C@@H](c1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (2S,3S)-2-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylpropanoic acid?
The InChIKey is QAIMDAGHJCBTQT-RHBXAEEVSA-N. The full InChI is InChI=1S/C36H47NO5/c1-33(2,3)27-20-26(21-28(30(27)38)34(4,5)6)29(25-18-14-11-15-19-25)36(31(39)40,22-24-16-12-10-13-17-24)23-37-32(41)42-35(7,8)9/h10-21,29,38H,22-23H2,1-9H3,(H,37,41)(H,39,40)/t29-,36+/m0/s1.
What are the key properties of (2S,3S)-2-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylpropanoic acid?
(2S,3S)-2-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylpropanoic acid has a molecular weight of 573.77 g/mol, XLogP of 7.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 154721056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).