6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid

C18H25NO6 — CID 130469519

IUPAC6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)(C)OC(=O)CCC(CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO6/c1-18(2,3)25-16(22)10-9-14(11-15(20)21)19-17(23)24-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyWLEKMWHPQDAGJJ-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.88
Rot. Bonds8

About 6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid

6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 130469519) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID130469519
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)(C)OC(=O)CCC(CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO6/c1-18(2,3)25-16(22)10-9-14(11-15(20)21)19-17(23)24-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyWLEKMWHPQDAGJJ-UHFFFAOYSA-N
XLogP2.88
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate
CID 132512694
(3S)-6-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 162371906
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
5-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 129219869
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid (CID 130469519) is 6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid is CC(C)(C)OC(=O)CCC(CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is WLEKMWHPQDAGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-18(2,3)25-16(22)10-9-14(11-15(20)21)19-17(23)24-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,23)(H,20,21).
What are the key properties of 6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid?
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 351.40 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 130469519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).