4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid

C28H51NO8 — CID 71593431

IUPAC4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C28H51NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-37-27(36)29-28(20-17-24(30)31,21-18-25(32)33)22-19-26(34)35/h2-23H2,1H3,(H,29,36)(H,30,31)(H,32,33)(H,34,35)
InChIKeyHXAUTFCOOUDZAC-UHFFFAOYSA-N
MW529.72 g/mol
LogP6.92
Rot. Bonds26

About 4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid

4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid (PubChem CID 71593431) has the molecular formula C28H51NO8 and a molecular weight of 529.72 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid
PubChem CID71593431
Molecular FormulaC28H51NO8
Molecular Weight529.72 g/mol
Exact Mass529.36
IUPAC Name4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C28H51NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-37-27(36)29-28(20-17-24(30)31,21-18-25(32)33)22-19-26(34)35/h2-23H2,1H3,(H,29,36)(H,30,31)(H,32,33)(H,34,35)
InChIKeyHXAUTFCOOUDZAC-UHFFFAOYSA-N
XLogP6.92
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-carboxyethyl)-4-(docosoxycarbonylamino)heptanedioic acid
CID 44572434
4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid
CID 54584287
3-(octoxycarbonylamino)propanoic acid
CID 11096866
4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid
CID 102045445
hexyl N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate
CID 71672156
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride
CID 173451221
4-octoxy-4-sulfanylidenebutanoic acid
CID 140981961
12-heptoxycarbonyloxydodecanoic acid
CID 57225474
dodecoxycarbonylcarbamic acid
CID 19778443
octyl N-aminocarbamate
CID 129323256
henicosyl N-aminocarbamate
CID 174861039
pentyl N-(pentoxycarbonylamino)carbamate
CID 71445161

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid (CID 71593431) is 4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid is CCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid?
The InChIKey is HXAUTFCOOUDZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-37-27(36)29-28(20-17-24(30)31,21-18-25(32)33)22-19-26(34)35/h2-23H2,1H3,(H,29,36)(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid?
4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid has a molecular weight of 529.72 g/mol, XLogP of 6.92, 26 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid is sourced from PubChem (CID 71593431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).