2-amino-6-[(4-amino-4-carboxybutanoyl)amino]-4-methylideneheptanedioic acid

C13H21N3O7 — CID 14210822

IUPAC2-amino-6-[(4-amino-4-carboxybutanoyl)amino]-4-methylideneheptanedioic acid
SMILESC=C(CC(N)C(=O)O)CC(NC(=O)CCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O7/c1-6(4-8(15)12(20)21)5-9(13(22)23)16-10(17)3-2-7(14)11(18)19/h7-9H,1-5,14-15H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyJYXCCMZWAUZMBK-UHFFFAOYSA-N
MW331.33 g/mol
LogP-1.50
Rot. Bonds11

About 2-amino-6-[(4-amino-4-carboxybutanoyl)amino]-4-methylideneheptanedioic acid

2-amino-6-[(4-amino-4-carboxybutanoyl)amino]-4-methylideneheptanedioic acid (PubChem CID 14210822) has the molecular formula C13H21N3O7 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-amino-6-[(4-amino-4-carboxybutanoyl)amino]-4-methylideneheptanedioic acid.

Molecular Properties

Compound Name2-amino-6-[(4-amino-4-carboxybutanoyl)amino]-4-methylideneheptanedioic acid
PubChem CID14210822
Molecular FormulaC13H21N3O7
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name2-amino-6-[(4-amino-4-carboxybutanoyl)amino]-4-methylideneheptanedioic acid
SMILESC=C(CC(N)C(=O)O)CC(NC(=O)CCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O7/c1-6(4-8(15)12(20)21)5-9(13(22)23)16-10(17)3-2-7(14)11(18)19/h7-9H,1-5,14-15H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyJYXCCMZWAUZMBK-UHFFFAOYSA-N
XLogP-1.50
TPSA193.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.33
LogP ≤ 5-1.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(4-amino-4-carboxybutanoyl)amino]-4-methylideneheptanedioic acid?
The IUPAC name of 2-amino-6-[(4-amino-4-carboxybutanoyl)amino]-4-methylideneheptanedioic acid (CID 14210822) is 2-amino-6-[(4-amino-4-carboxybutanoyl)amino]-4-methylideneheptanedioic acid.
What is the SMILES notation for 2-amino-6-[(4-amino-4-carboxybutanoyl)amino]-4-methylideneheptanedioic acid?
The canonical SMILES for 2-amino-6-[(4-amino-4-carboxybutanoyl)amino]-4-methylideneheptanedioic acid is C=C(CC(N)C(=O)O)CC(NC(=O)CCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-6-[(4-amino-4-carboxybutanoyl)amino]-4-methylideneheptanedioic acid?
The InChIKey is JYXCCMZWAUZMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O7/c1-6(4-8(15)12(20)21)5-9(13(22)23)16-10(17)3-2-7(14)11(18)19/h7-9H,1-5,14-15H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-amino-6-[(4-amino-4-carboxybutanoyl)amino]-4-methylideneheptanedioic acid?
2-amino-6-[(4-amino-4-carboxybutanoyl)amino]-4-methylideneheptanedioic acid has a molecular weight of 331.33 g/mol, XLogP of -1.50, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(4-amino-4-carboxybutanoyl)amino]-4-methylideneheptanedioic acid is sourced from PubChem (CID 14210822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).