2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid

C19H27NO6 — CID 174442636

IUPAC2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid
SMILESCC(C)(C)OC(=O)CCCC(C(=O)OCc1ccccc1)C(N)C(=O)O
InChIInChI=1S/C19H27NO6/c1-19(2,3)26-15(21)11-7-10-14(16(20)17(22)23)18(24)25-12-13-8-5-4-6-9-13/h4-6,8-9,14,16H,7,10-12,20H2,1-3H3,(H,22,23)
InChIKeyGQKHJJJPGSGXIL-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.27
Rot. Bonds9

About 2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid

2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid (PubChem CID 174442636) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid.

Molecular Properties

Compound Name2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid
PubChem CID174442636
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid
SMILESCC(C)(C)OC(=O)CCCC(C(=O)OCc1ccccc1)C(N)C(=O)O
InChIInChI=1S/C19H27NO6/c1-19(2,3)26-15(21)11-7-10-14(16(20)17(22)23)18(24)25-12-13-8-5-4-6-9-13/h4-6,8-9,14,16H,7,10-12,20H2,1-3H3,(H,22,23)
InChIKeyGQKHJJJPGSGXIL-UHFFFAOYSA-N
XLogP2.27
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
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 8-O-tert-butyl 2-ethyloctanedioate
CID 175166959
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate
CID 58234339
4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid
CID 163743052
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid?
The IUPAC name of 2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid (CID 174442636) is 2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid.
What is the SMILES notation for 2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid?
The canonical SMILES for 2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid is CC(C)(C)OC(=O)CCCC(C(=O)OCc1ccccc1)C(N)C(=O)O.
What is the InChIKey of 2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid?
The InChIKey is GQKHJJJPGSGXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6/c1-19(2,3)26-15(21)11-7-10-14(16(20)17(22)23)18(24)25-12-13-8-5-4-6-9-13/h4-6,8-9,14,16H,7,10-12,20H2,1-3H3,(H,22,23).
What are the key properties of 2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid?
2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid has a molecular weight of 365.43 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid is sourced from PubChem (CID 174442636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).