2-[bis(carboxymethyl)amino]-3-(ethylamino)propanoic acid

C9H16N2O6 — CID 59344492

IUPAC2-[bis(carboxymethyl)amino]-3-(ethylamino)propanoic acid
SMILESCCNCC(C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H16N2O6/c1-2-10-3-6(9(16)17)11(4-7(12)13)5-8(14)15/h6,10H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyZDSSKEPABFQGNC-UHFFFAOYSA-N
MW248.23 g/mol
LogP-1.48
Rot. Bonds9

About 2-[bis(carboxymethyl)amino]-3-(ethylamino)propanoic acid

2-[bis(carboxymethyl)amino]-3-(ethylamino)propanoic acid (PubChem CID 59344492) has the molecular formula C9H16N2O6 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-3-(ethylamino)propanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-3-(ethylamino)propanoic acid
PubChem CID59344492
Molecular FormulaC9H16N2O6
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name2-[bis(carboxymethyl)amino]-3-(ethylamino)propanoic acid
SMILESCCNCC(C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H16N2O6/c1-2-10-3-6(9(16)17)11(4-7(12)13)5-8(14)15/h6,10H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyZDSSKEPABFQGNC-UHFFFAOYSA-N
XLogP-1.48
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 28558
beta-(N-Methylamino)-L-alanine
CID 105089
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Aspergillomarasmine A
CID 197028
Ala-Ala-Ala
CID 5478845
Piperazine-2-carboxylic acid
CID 2723758
(S)-2-(((S)-2-(((S)-2-Amino-2-carboxyethyl)amino)-2-carboxyethyl)amino)succinic acid
CID 129078576
Alanyl-alanyl-alanyl-alanine
CID 5478846
Toxin C
CID 10267199
H-Ala-Ala-Ala-Ala-Ala-OH
CID 5478841
4-(Carboxymethyl)piperazine-2-carboxylic acid
CID 13491863
(2S)-2-[[(2S)-2-[[(2R)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid
CID 129095380

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-3-(ethylamino)propanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-3-(ethylamino)propanoic acid (CID 59344492) is 2-[bis(carboxymethyl)amino]-3-(ethylamino)propanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-3-(ethylamino)propanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-3-(ethylamino)propanoic acid is CCNCC(C(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-3-(ethylamino)propanoic acid?
The InChIKey is ZDSSKEPABFQGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6/c1-2-10-3-6(9(16)17)11(4-7(12)13)5-8(14)15/h6,10H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 2-[bis(carboxymethyl)amino]-3-(ethylamino)propanoic acid?
2-[bis(carboxymethyl)amino]-3-(ethylamino)propanoic acid has a molecular weight of 248.23 g/mol, XLogP of -1.48, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-3-(ethylamino)propanoic acid is sourced from PubChem (CID 59344492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).