(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid

C18H31NO7 — CID 58065412

IUPAC(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid
SMILESC[C@@H](CC(=O)[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO7/c1-11(15(23)25-17(2,3)4)10-13(20)12(8-9-14(21)22)19-16(24)26-18(5,6)7/h11-12H,8-10H2,1-7H3,(H,19,24)(H,21,22)/t11-,12+/m0/s1
InChIKeyGHJZDBUXYNLIIV-NWDGAFQWSA-N
MW373.45 g/mol
LogP2.68
Rot. Bonds8

About (4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid

(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid (PubChem CID 58065412) has the molecular formula C18H31NO7 and a molecular weight of 373.45 g/mol. Its IUPAC name is (4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid.

Molecular Properties

Compound Name(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid
PubChem CID58065412
Molecular FormulaC18H31NO7
Molecular Weight373.45 g/mol
Exact Mass373.21
IUPAC Name(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid
SMILESC[C@@H](CC(=O)[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO7/c1-11(15(23)25-17(2,3)4)10-13(20)12(8-9-14(21)22)19-16(24)26-18(5,6)7/h11-12H,8-10H2,1-7H3,(H,19,24)(H,21,22)/t11-,12+/m0/s1
InChIKeyGHJZDBUXYNLIIV-NWDGAFQWSA-N
XLogP2.68
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 175279447
tert-butyl (2S)-5-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 161344823
(4S)-4-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-5-(methoxycarbonylamino)-5-oxopentanoic acid
CID 73345555
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 155043416
(5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid
CID 25194264
4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 159221397
3-(2-carboxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 75210731
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
(3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 7018765
(4S)-4-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58427308
(5R,7S)-8-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 122216767

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid?
The IUPAC name of (4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid (CID 58065412) is (4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid.
What is the SMILES notation for (4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid?
The canonical SMILES for (4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid is C[C@@H](CC(=O)[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of (4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid?
The InChIKey is GHJZDBUXYNLIIV-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H31NO7/c1-11(15(23)25-17(2,3)4)10-13(20)12(8-9-14(21)22)19-16(24)26-18(5,6)7/h11-12H,8-10H2,1-7H3,(H,19,24)(H,21,22)/t11-,12+/m0/s1.
What are the key properties of (4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid?
(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid has a molecular weight of 373.45 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid is sourced from PubChem (CID 58065412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).