(5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

C15H27NO6 — CID 11056213

IUPAC(5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCCOC(=O)[C@@](CC)(CCCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO6/c1-6-15(12(19)21-7-2,10-8-9-11(17)18)16-13(20)22-14(3,4)5/h6-10H2,1-5H3,(H,16,20)(H,17,18)/t15-/m1/s1
InChIKeyPGXSTGPXFNCRRX-OAHLLOKOSA-N
MW317.38 g/mol
LogP2.48
Rot. Bonds8

About (5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

(5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (PubChem CID 11056213) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is (5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.

Molecular Properties

Compound Name(5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
PubChem CID11056213
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name(5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCCOC(=O)[C@@](CC)(CCCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO6/c1-6-15(12(19)21-7-2,10-8-9-11(17)18)16-13(20)22-14(3,4)5/h6-10H2,1-5H3,(H,16,20)(H,17,18)/t15-/m1/s1
InChIKeyPGXSTGPXFNCRRX-OAHLLOKOSA-N
XLogP2.48
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate
CID 61338393
benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 19011458
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoic acid
CID 2762257
ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134372681
ethyl 2-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 22080566
tert-butyl N-(3-ethyl-8-fluoro-4-oxooctan-3-yl)carbamate
CID 149379018
2-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 21327015
(2S)-5-(4-chlorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 173074580
diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 102484738
ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54305171
diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 86661710
9-ethoxycarbonyl-9-ethylpentadecanoic acid
CID 87133036

Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The IUPAC name of (5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (CID 11056213) is (5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.
What is the SMILES notation for (5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The canonical SMILES for (5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is CCOC(=O)[C@@](CC)(CCCC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The InChIKey is PGXSTGPXFNCRRX-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H27NO6/c1-6-15(12(19)21-7-2,10-8-9-11(17)18)16-13(20)22-14(3,4)5/h6-10H2,1-5H3,(H,16,20)(H,17,18)/t15-/m1/s1.
What are the key properties of (5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
(5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid has a molecular weight of 317.38 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is sourced from PubChem (CID 11056213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).