4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid

C16H28N2O7 — CID 146233912

IUPAC4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid
SMILESNCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C16H28N2O7/c17-11-3-1-2-4-12(19)18-16(8-5-13(20)21,9-6-14(22)23)10-7-15(24)25/h1-11,17H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeySFMOCPGVFMWVIJ-UHFFFAOYSA-N
MW360.41 g/mol
LogP0.95
Rot. Bonds15

About 4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid

4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid (PubChem CID 146233912) has the molecular formula C16H28N2O7 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid.

Molecular Properties

Compound Name4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid
PubChem CID146233912
Molecular FormulaC16H28N2O7
Molecular Weight360.41 g/mol
Exact Mass360.19
IUPAC Name4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid
SMILESNCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C16H28N2O7/c17-11-3-1-2-4-12(19)18-16(8-5-13(20)21,9-6-14(22)23)10-7-15(24)25/h1-11,17H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeySFMOCPGVFMWVIJ-UHFFFAOYSA-N
XLogP0.95
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(6-aminohexanoylamino)-4-methylheptanedioic acid
CID 146234237
4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid
CID 102045445
N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride
CID 24905581
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
heptanedioic acid;hexane-1,6-diamine
CID 174639050
nonanedioic acid;tridecane-1,13-diamine
CID 21330241
6-(7-aminoheptanoylamino)-4,4-dimethylhexanoic acid
CID 65285837
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
(Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride
CID 24905450
12-aminododecanoic acid;hydrochloride
CID 12651573
6-aminohexanoic acid;zinc
CID 175049463
azane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid
CID 173314981

Frequently Asked Questions

What is the IUPAC name of 4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid?
The IUPAC name of 4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid (CID 146233912) is 4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid.
What is the SMILES notation for 4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid?
The canonical SMILES for 4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid is NCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid?
The InChIKey is SFMOCPGVFMWVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O7/c17-11-3-1-2-4-12(19)18-16(8-5-13(20)21,9-6-14(22)23)10-7-15(24)25/h1-11,17H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid?
4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid has a molecular weight of 360.41 g/mol, XLogP of 0.95, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid is sourced from PubChem (CID 146233912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).