(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid

C23H29NO4 — CID 169438786

IUPAC(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(CC(C[C@H](C)C(=O)O)NC(=O)OC(C)(C)C)cc2)c([2H])c1[2H]
InChIInChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26)/t16-,20?/m0/s1/i5D,6D,7D,8D,9D
InChIKeyYNELJETWNMPEEH-HDIGNLNCSA-N
MW388.52 g/mol
LogP4.90
Rot. Bonds7

About (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid

(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid (PubChem CID 169438786) has the molecular formula C23H29NO4 and a molecular weight of 388.52 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid
PubChem CID169438786
Molecular FormulaC23H29NO4
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(CC(C[C@H](C)C(=O)O)NC(=O)OC(C)(C)C)cc2)c([2H])c1[2H]
InChIInChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26)/t16-,20?/m0/s1/i5D,6D,7D,8D,9D
InChIKeyYNELJETWNMPEEH-HDIGNLNCSA-N
XLogP4.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid
CID 169438942
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 58027482
5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 123323847
methyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586988
methyl (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586987
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 118431287
S-methyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanethioate
CID 144755445
tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135352945
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
dipotassium;2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate
CID 159005309
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid?
The IUPAC name of (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid (CID 169438786) is (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid.
What is the SMILES notation for (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid?
The canonical SMILES for (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid is [2H]c1c([2H])c([2H])c(-c2ccc(CC(C[C@H](C)C(=O)O)NC(=O)OC(C)(C)C)cc2)c([2H])c1[2H].
What is the InChIKey of (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid?
The InChIKey is YNELJETWNMPEEH-HDIGNLNCSA-N. The full InChI is InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26)/t16-,20?/m0/s1/i5D,6D,7D,8D,9D.
What are the key properties of (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid?
(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid has a molecular weight of 388.52 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid is sourced from PubChem (CID 169438786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).