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

C16H27NO7 — CID 102045445

IUPAC4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid
SMILESCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C16H27NO7/c1-2-3-4-5-12(18)17-16(9-6-13(19)20,10-7-14(21)22)11-8-15(23)24/h2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyWGRVWFDFDRRZDH-UHFFFAOYSA-N
MW345.39 g/mol
LogP2.02
Rot. Bonds14

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

4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid (PubChem CID 102045445) has the molecular formula C16H27NO7 and a molecular weight of 345.39 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid
PubChem CID102045445
Molecular FormulaC16H27NO7
Molecular Weight345.39 g/mol
Exact Mass345.18
IUPAC Name4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid
SMILESCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C16H27NO7/c1-2-3-4-5-12(18)17-16(9-6-13(19)20,10-7-14(21)22)11-8-15(23)24/h2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyWGRVWFDFDRRZDH-UHFFFAOYSA-N
XLogP2.02
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid
CID 146233912
N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride
CID 24905581
4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid
CID 146988313
2-methyl-2-(pentanoylamino)pentanedioic acid
CID 174482649
4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid
CID 71593431
4-(2-carboxyethyl)-4-(docosoxycarbonylamino)heptanedioic acid
CID 44572434
N-[3-(hydroxymethyl)pentan-3-yl]octanamide
CID 55082633
6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid
CID 62523466
N-[3-(hydroxymethyl)pentan-3-yl]dodecanamide
CID 65427888
(2R)-2-(dodecanoylamino)-2-icosan-9-ylpentanedioic acid
CID 87350165
4-[[4-amino-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
CID 90442116
N-[3-(aminomethyl)pentan-3-yl]octanamide
CID 63767635

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid (CID 102045445) is 4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid is CCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid?
The InChIKey is WGRVWFDFDRRZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO7/c1-2-3-4-5-12(18)17-16(9-6-13(19)20,10-7-14(21)22)11-8-15(23)24/h2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid?
4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid has a molecular weight of 345.39 g/mol, XLogP of 2.02, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid is sourced from PubChem (CID 102045445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).