2,6-bis(3-carboxybut-3-enoylamino)hexanoic acid

C16H22N2O8 — CID 169121656

IUPAC2,6-bis(3-carboxybut-3-enoylamino)hexanoic acid
SMILESC=C(CC(=O)NCCCCC(NC(=O)CC(=C)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C16H22N2O8/c1-9(14(21)22)7-12(19)17-6-4-3-5-11(16(25)26)18-13(20)8-10(2)15(23)24/h11H,1-8H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyPUXZIMVUVGNCNT-UHFFFAOYSA-N
MW370.36 g/mol
LogP-0.10
Rot. Bonds13

About 2,6-bis(3-carboxybut-3-enoylamino)hexanoic acid

2,6-bis(3-carboxybut-3-enoylamino)hexanoic acid (PubChem CID 169121656) has the molecular formula C16H22N2O8 and a molecular weight of 370.36 g/mol. Its IUPAC name is 2,6-bis(3-carboxybut-3-enoylamino)hexanoic acid.

Molecular Properties

Compound Name2,6-bis(3-carboxybut-3-enoylamino)hexanoic acid
PubChem CID169121656
Molecular FormulaC16H22N2O8
Molecular Weight370.36 g/mol
Exact Mass370.14
IUPAC Name2,6-bis(3-carboxybut-3-enoylamino)hexanoic acid
SMILESC=C(CC(=O)NCCCCC(NC(=O)CC(=C)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C16H22N2O8/c1-9(14(21)22)7-12(19)17-6-4-3-5-11(16(25)26)18-13(20)8-10(2)15(23)24/h11H,1-8H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyPUXZIMVUVGNCNT-UHFFFAOYSA-N
XLogP-0.10
TPSA170.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

(2R)-2,6-bis[(2-hydroxyacetyl)amino]hexanoic acid
CID 124780506
2,6-bis(3-sulfanylpropanoylamino)hexanoic acid
CID 89167992
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
2,6-bis(6-hydroxyhexanoylamino)hexanoic acid
CID 132936329
2,6-bis(carboxyamino)hexanoic acid
CID 23574348
(2R)-2,6-bis(carbamoylamino)hexanoic acid
CID 2512815
2,6-bis(prop-2-enoylamino)hexanoic acid
CID 156696069
16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid
CID 88929631
(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 149461686
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
(2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 130368722
(2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid
CID 59921848

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-carboxybut-3-enoylamino)hexanoic acid?
The IUPAC name of 2,6-bis(3-carboxybut-3-enoylamino)hexanoic acid (CID 169121656) is 2,6-bis(3-carboxybut-3-enoylamino)hexanoic acid.
What is the SMILES notation for 2,6-bis(3-carboxybut-3-enoylamino)hexanoic acid?
The canonical SMILES for 2,6-bis(3-carboxybut-3-enoylamino)hexanoic acid is C=C(CC(=O)NCCCCC(NC(=O)CC(=C)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2,6-bis(3-carboxybut-3-enoylamino)hexanoic acid?
The InChIKey is PUXZIMVUVGNCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O8/c1-9(14(21)22)7-12(19)17-6-4-3-5-11(16(25)26)18-13(20)8-10(2)15(23)24/h11H,1-8H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2,6-bis(3-carboxybut-3-enoylamino)hexanoic acid?
2,6-bis(3-carboxybut-3-enoylamino)hexanoic acid has a molecular weight of 370.36 g/mol, XLogP of -0.10, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-carboxybut-3-enoylamino)hexanoic acid is sourced from PubChem (CID 169121656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).