2-[bis(carboxymethyl)amino]-6-[3-[(2-methylprop-2-enoylamino)methyl]decanoylamino]hexanoic acid

C25H43N3O8 — CID 89247399

IUPAC2-[bis(carboxymethyl)amino]-6-[3-[(2-methylprop-2-enoylamino)methyl]decanoylamino]hexanoic acid
SMILESC=C(C)C(=O)NCC(CCCCCCC)CC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C25H43N3O8/c1-4-5-6-7-8-11-19(15-27-24(34)18(2)3)14-21(29)26-13-10-9-12-20(25(35)36)28(16-22(30)31)17-23(32)33/h19-20H,2,4-17H2,1,3H3,(H,26,29)(H,27,34)(H,30,31)(H,32,33)(H,35,36)
InChIKeyFEPVIYULWNQTOC-UHFFFAOYSA-N
MW513.63 g/mol
LogP2.26
Rot. Bonds22

About 2-[bis(carboxymethyl)amino]-6-[3-[(2-methylprop-2-enoylamino)methyl]decanoylamino]hexanoic acid

2-[bis(carboxymethyl)amino]-6-[3-[(2-methylprop-2-enoylamino)methyl]decanoylamino]hexanoic acid (PubChem CID 89247399) has the molecular formula C25H43N3O8 and a molecular weight of 513.63 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-[3-[(2-methylprop-2-enoylamino)methyl]decanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-6-[3-[(2-methylprop-2-enoylamino)methyl]decanoylamino]hexanoic acid
PubChem CID89247399
Molecular FormulaC25H43N3O8
Molecular Weight513.63 g/mol
Exact Mass513.31
IUPAC Name2-[bis(carboxymethyl)amino]-6-[3-[(2-methylprop-2-enoylamino)methyl]decanoylamino]hexanoic acid
SMILESC=C(C)C(=O)NCC(CCCCCCC)CC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C25H43N3O8/c1-4-5-6-7-8-11-19(15-27-24(34)18(2)3)14-21(29)26-13-10-9-12-20(25(35)36)28(16-22(30)31)17-23(32)33/h19-20H,2,4-17H2,1,3H3,(H,26,29)(H,27,34)(H,30,31)(H,32,33)(H,35,36)
InChIKeyFEPVIYULWNQTOC-UHFFFAOYSA-N
XLogP2.26
TPSA173.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid
CID 176827256
2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid
CID 102163683
N-icosyl-2-methylprop-2-enamide
CID 22336363
2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide
CID 176871830
(2R)-6-(butanoylamino)-2-(dipropylamino)hexanoic acid
CID 58100811
2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid
CID 77409520
2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid
CID 58939457
3-butyl-N-[2-(dimethylamino)ethyl]octanamide
CID 88999210
2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid
CID 100914671
2-[bis(carboxymethyl)amino]-10-[3-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]-2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(3,3-dimethylbut-1-en-2-ylamino)propoxy]-8-oxodecanoic acid;tris(nickel(3+))
CID 162137094
3-(3-acetamidopropyl)undecanoic acid
CID 21259482
2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid
CID 171721073

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-6-[3-[(2-methylprop-2-enoylamino)methyl]decanoylamino]hexanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-6-[3-[(2-methylprop-2-enoylamino)methyl]decanoylamino]hexanoic acid (CID 89247399) is 2-[bis(carboxymethyl)amino]-6-[3-[(2-methylprop-2-enoylamino)methyl]decanoylamino]hexanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-[3-[(2-methylprop-2-enoylamino)methyl]decanoylamino]hexanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-[3-[(2-methylprop-2-enoylamino)methyl]decanoylamino]hexanoic acid is C=C(C)C(=O)NCC(CCCCCCC)CC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-[3-[(2-methylprop-2-enoylamino)methyl]decanoylamino]hexanoic acid?
The InChIKey is FEPVIYULWNQTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O8/c1-4-5-6-7-8-11-19(15-27-24(34)18(2)3)14-21(29)26-13-10-9-12-20(25(35)36)28(16-22(30)31)17-23(32)33/h19-20H,2,4-17H2,1,3H3,(H,26,29)(H,27,34)(H,30,31)(H,32,33)(H,35,36).
What are the key properties of 2-[bis(carboxymethyl)amino]-6-[3-[(2-methylprop-2-enoylamino)methyl]decanoylamino]hexanoic acid?
2-[bis(carboxymethyl)amino]-6-[3-[(2-methylprop-2-enoylamino)methyl]decanoylamino]hexanoic acid has a molecular weight of 513.63 g/mol, XLogP of 2.26, 22 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-6-[3-[(2-methylprop-2-enoylamino)methyl]decanoylamino]hexanoic acid is sourced from PubChem (CID 89247399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).