2-[bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid

C12H18N2O7 — CID 20633846

IUPAC2-[bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid
SMILESC=C(C)C(=O)NCCC(C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H18N2O7/c1-7(2)11(19)13-4-3-8(12(20)21)14(5-9(15)16)6-10(17)18/h8H,1,3-6H2,2H3,(H,13,19)(H,15,16)(H,17,18)(H,20,21)
InChIKeyLFNFDHYWNSXWCF-UHFFFAOYSA-N
MW302.28 g/mol
LogP-1.01
Rot. Bonds10

About 2-[bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid

2-[bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid (PubChem CID 20633846) has the molecular formula C12H18N2O7 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid
PubChem CID20633846
Molecular FormulaC12H18N2O7
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name2-[bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid
SMILESC=C(C)C(=O)NCCC(C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H18N2O7/c1-7(2)11(19)13-4-3-8(12(20)21)14(5-9(15)16)6-10(17)18/h8H,1,3-6H2,2H3,(H,13,19)(H,15,16)(H,17,18)(H,20,21)
InChIKeyLFNFDHYWNSXWCF-UHFFFAOYSA-N
XLogP-1.01
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Methylacryloyl)-L-glutamic acid
CID 18595884
Methacrylyl-DL-valine
CID 10130263
N-(2-Methylacryloyl)-L-valine
CID 18649323
N-Methacryloyl-L-glutamic acid
CID 22244854
N-(N,N-dicarboxymethylaminopropyl)methacrylamide
CID 129856324
(Carboxymethyl)dimethyl-3-((2-methyl-1-oxoallyl)amino)propylammonium hydroxide
CID 3019213
Carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
3-Carboxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 17865166
N-(5-methacryloylamino-1-carboxypentyl)imino Diacetic Acid
CID 18388512
2-(2-Methylprop-2-enoylamino)pentanoic acid
CID 18798150
2-[2-(2-Methylprop-2-enoylamino)propanoylamino]propanoic acid
CID 20493958
4-(2-Methylprop-2-enoylamino)-2-[2-phosphonoethyl(phosphonomethyl)amino]butanoic acid
CID 20633849

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid (CID 20633846) is 2-[bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid is C=C(C)C(=O)NCCC(C(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid?
The InChIKey is LFNFDHYWNSXWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O7/c1-7(2)11(19)13-4-3-8(12(20)21)14(5-9(15)16)6-10(17)18/h8H,1,3-6H2,2H3,(H,13,19)(H,15,16)(H,17,18)(H,20,21).
What are the key properties of 2-[bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid?
2-[bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid has a molecular weight of 302.28 g/mol, XLogP of -1.01, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid is sourced from PubChem (CID 20633846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).