(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid

C22H33NO5 — CID 159219949

IUPAC(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C22H33NO5/c1-15(2)13-18(21(26)27)23-20(25)17(14-19(24)28-22(3,4)5)12-11-16-9-7-6-8-10-16/h6-10,15,17-18H,11-14H2,1-5H3,(H,23,25)(H,26,27)/t17-,18+/m1/s1
InChIKeyDMSQHUNRKIYKDE-MSOLQXFVSA-N
MW391.51 g/mol
LogP3.58
Rot. Bonds10

About (2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid (PubChem CID 159219949) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
PubChem CID159219949
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C22H33NO5/c1-15(2)13-18(21(26)27)23-20(25)17(14-19(24)28-22(3,4)5)12-11-16-9-7-6-8-10-16/h6-10,15,17-18H,11-14H2,1-5H3,(H,23,25)(H,26,27)/t17-,18+/m1/s1
InChIKeyDMSQHUNRKIYKDE-MSOLQXFVSA-N
XLogP3.58
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid
CID 158096887
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 170900520
(2S)-4-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]pentanoic acid
CID 15172723
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
tert-butyl (3R)-3-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-3-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate;tert-butyl (3R)-3-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate;tert-butyl (3R)-3-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate;tert-butyl (3R)-3-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2R)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate;tert-butyl (3R)-3-[[(4S,7S)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate;tert-butyl (3R)-3-[[(4S,7R)-7-benzyl-3-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate
CID 158173451
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
(2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid;yttrium
CID 158647715
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid (CID 159219949) is (2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid?
The InChIKey is DMSQHUNRKIYKDE-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H33NO5/c1-15(2)13-18(21(26)27)23-20(25)17(14-19(24)28-22(3,4)5)12-11-16-9-7-6-8-10-16/h6-10,15,17-18H,11-14H2,1-5H3,(H,23,25)(H,26,27)/t17-,18+/m1/s1.
What are the key properties of (2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid has a molecular weight of 391.51 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid is sourced from PubChem (CID 159219949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).