2-[bis(carboxymethyl)amino]-6-(prop-2-enoylamino)hexanoic acid

C13H20N2O7 — CID 23584671

IUPAC2-[bis(carboxymethyl)amino]-6-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C13H20N2O7/c1-2-10(16)14-6-4-3-5-9(13(21)22)15(7-11(17)18)8-12(19)20/h2,9H,1,3-8H2,(H,14,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyBZSSDSKNMXOYFT-UHFFFAOYSA-N
MW316.31 g/mol
LogP-0.62
Rot. Bonds12

About 2-[bis(carboxymethyl)amino]-6-(prop-2-enoylamino)hexanoic acid

2-[bis(carboxymethyl)amino]-6-(prop-2-enoylamino)hexanoic acid (PubChem CID 23584671) has the molecular formula C13H20N2O7 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-(prop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-6-(prop-2-enoylamino)hexanoic acid
PubChem CID23584671
Molecular FormulaC13H20N2O7
Molecular Weight316.31 g/mol
Exact Mass316.13
IUPAC Name2-[bis(carboxymethyl)amino]-6-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C13H20N2O7/c1-2-10(16)14-6-4-3-5-9(13(21)22)15(7-11(17)18)8-12(19)20/h2,9H,1,3-8H2,(H,14,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyBZSSDSKNMXOYFT-UHFFFAOYSA-N
XLogP-0.62
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
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

6-Acrylamidohexanoic Acid
CID 324200
AC-Lys(AC)-OH
CID 7019608
N2-(2-Methylacryloyl)-L-lysine
CID 18634837
Acrylamidohexanoic acid
CID 22476910
(2S)-5-amino-5-oxo-2-(prop-2-enoylamino)pentanoic acid
CID 28170985
(2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid
CID 71452150
H-Lys(crotonyl)-OH
CID 91811002
2,6-Diacetamidohexanoic acid
CID 91827
(S)-2-Amino-6-methacrylamidohexanoic acid
CID 18391586
(Acryloylamino)undecanoic acid
CID 19364831
Crotonyllysine
CID 22838750
Acryloyllysine
CID 53855319

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-6-(prop-2-enoylamino)hexanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-6-(prop-2-enoylamino)hexanoic acid (CID 23584671) is 2-[bis(carboxymethyl)amino]-6-(prop-2-enoylamino)hexanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-(prop-2-enoylamino)hexanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-(prop-2-enoylamino)hexanoic acid is C=CC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-(prop-2-enoylamino)hexanoic acid?
The InChIKey is BZSSDSKNMXOYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O7/c1-2-10(16)14-6-4-3-5-9(13(21)22)15(7-11(17)18)8-12(19)20/h2,9H,1,3-8H2,(H,14,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[bis(carboxymethyl)amino]-6-(prop-2-enoylamino)hexanoic acid?
2-[bis(carboxymethyl)amino]-6-(prop-2-enoylamino)hexanoic acid has a molecular weight of 316.31 g/mol, XLogP of -0.62, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-6-(prop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 23584671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).