2-amino-4-[[1-carboxy-3-[1-carboxyethyl(methyl)amino]propyl]amino]butanoic acid

C12H23N3O6 — CID 14134939

IUPAC2-amino-4-[[1-carboxy-3-[1-carboxyethyl(methyl)amino]propyl]amino]butanoic acid
SMILESCC(C(=O)O)N(C)CCC(NCCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C12H23N3O6/c1-7(10(16)17)15(2)6-4-9(12(20)21)14-5-3-8(13)11(18)19/h7-9,14H,3-6,13H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyNVPMZOIHIHNNRQ-UHFFFAOYSA-N
MW305.33 g/mol
LogP-1.37
Rot. Bonds11

About 2-amino-4-[[1-carboxy-3-[1-carboxyethyl(methyl)amino]propyl]amino]butanoic acid

2-amino-4-[[1-carboxy-3-[1-carboxyethyl(methyl)amino]propyl]amino]butanoic acid (PubChem CID 14134939) has the molecular formula C12H23N3O6 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-amino-4-[[1-carboxy-3-[1-carboxyethyl(methyl)amino]propyl]amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[1-carboxy-3-[1-carboxyethyl(methyl)amino]propyl]amino]butanoic acid
PubChem CID14134939
Molecular FormulaC12H23N3O6
Molecular Weight305.33 g/mol
Exact Mass305.16
IUPAC Name2-amino-4-[[1-carboxy-3-[1-carboxyethyl(methyl)amino]propyl]amino]butanoic acid
SMILESCC(C(=O)O)N(C)CCC(NCCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C12H23N3O6/c1-7(10(16)17)15(2)6-4-9(12(20)21)14-5-3-8(13)11(18)19/h7-9,14H,3-6,13H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyNVPMZOIHIHNNRQ-UHFFFAOYSA-N
XLogP-1.37
TPSA153.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-1.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[1-carboxy-3-[1-carboxyethyl(methyl)amino]propyl]amino]butanoic acid?
The IUPAC name of 2-amino-4-[[1-carboxy-3-[1-carboxyethyl(methyl)amino]propyl]amino]butanoic acid (CID 14134939) is 2-amino-4-[[1-carboxy-3-[1-carboxyethyl(methyl)amino]propyl]amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[[1-carboxy-3-[1-carboxyethyl(methyl)amino]propyl]amino]butanoic acid?
The canonical SMILES for 2-amino-4-[[1-carboxy-3-[1-carboxyethyl(methyl)amino]propyl]amino]butanoic acid is CC(C(=O)O)N(C)CCC(NCCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-4-[[1-carboxy-3-[1-carboxyethyl(methyl)amino]propyl]amino]butanoic acid?
The InChIKey is NVPMZOIHIHNNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O6/c1-7(10(16)17)15(2)6-4-9(12(20)21)14-5-3-8(13)11(18)19/h7-9,14H,3-6,13H2,1-2H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-amino-4-[[1-carboxy-3-[1-carboxyethyl(methyl)amino]propyl]amino]butanoic acid?
2-amino-4-[[1-carboxy-3-[1-carboxyethyl(methyl)amino]propyl]amino]butanoic acid has a molecular weight of 305.33 g/mol, XLogP of -1.37, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[1-carboxy-3-[1-carboxyethyl(methyl)amino]propyl]amino]butanoic acid is sourced from PubChem (CID 14134939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).