2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid

C22H34N2O6 — CID 4712524

IUPAC2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
SMILESCC(C)CC(CNC(CC(=O)OCc1ccccc1)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O6/c1-15(2)11-17(24-21(28)30-22(3,4)5)13-23-18(20(26)27)12-19(25)29-14-16-9-7-6-8-10-16/h6-10,15,17-18,23H,11-14H2,1-5H3,(H,24,28)(H,26,27)
InChIKeyAUVZCWDQLBTZGO-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.10
Rot. Bonds11

About 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid

2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 4712524) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID4712524
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Name2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
SMILESCC(C)CC(CNC(CC(=O)OCc1ccccc1)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O6/c1-15(2)11-17(24-21(28)30-22(3,4)5)13-23-18(20(26)27)12-19(25)29-14-16-9-7-6-8-10-16/h6-10,15,17-18,23H,11-14H2,1-5H3,(H,24,28)(H,26,27)
InChIKeyAUVZCWDQLBTZGO-UHFFFAOYSA-N
XLogP3.10
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid with MolForge

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Related Compounds

benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate
CID 7408458
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid
CID 2756019
benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
benzyl (3S)-4-(2-hydroxypropylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66969578
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
tert-butyl N-[(2S)-4-methyl-1-[(2-phenylacetyl)amino]pentan-2-yl]carbamate
CID 110288491
dibenzyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]butanedioate
CID 58688061
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 140843249
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid (CID 4712524) is 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid is CC(C)CC(CNC(CC(=O)OCc1ccccc1)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is AUVZCWDQLBTZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-15(2)11-17(24-21(28)30-22(3,4)5)13-23-18(20(26)27)12-19(25)29-14-16-9-7-6-8-10-16/h6-10,15,17-18,23H,11-14H2,1-5H3,(H,24,28)(H,26,27).
What are the key properties of 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 422.52 g/mol, XLogP of 3.10, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 4712524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).