2-[(2-amino-3-methylpentanoyl)amino]butanedioic acid

C10H18N2O5 — CID 14304554

IUPAC2-[(2-amino-3-methylpentanoyl)amino]butanedioic acid
SMILESCCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-3-5(2)8(11)9(15)12-6(10(16)17)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyWKXVAXOSIPTXEC-UHFFFAOYSA-N
MW246.26 g/mol
LogP-0.60
Rot. Bonds7

About 2-[(2-amino-3-methylpentanoyl)amino]butanedioic acid

2-[(2-amino-3-methylpentanoyl)amino]butanedioic acid (PubChem CID 14304554) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-[(2-amino-3-methylpentanoyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(2-amino-3-methylpentanoyl)amino]butanedioic acid
PubChem CID14304554
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name2-[(2-amino-3-methylpentanoyl)amino]butanedioic acid
SMILESCCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-3-5(2)8(11)9(15)12-6(10(16)17)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyWKXVAXOSIPTXEC-UHFFFAOYSA-N
XLogP-0.60
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-methylpentanoyl)amino]butanedioic acid?
The IUPAC name of 2-[(2-amino-3-methylpentanoyl)amino]butanedioic acid (CID 14304554) is 2-[(2-amino-3-methylpentanoyl)amino]butanedioic acid.
What is the SMILES notation for 2-[(2-amino-3-methylpentanoyl)amino]butanedioic acid?
The canonical SMILES for 2-[(2-amino-3-methylpentanoyl)amino]butanedioic acid is CCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-amino-3-methylpentanoyl)amino]butanedioic acid?
The InChIKey is WKXVAXOSIPTXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5/c1-3-5(2)8(11)9(15)12-6(10(16)17)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17).
What are the key properties of 2-[(2-amino-3-methylpentanoyl)amino]butanedioic acid?
2-[(2-amino-3-methylpentanoyl)amino]butanedioic acid has a molecular weight of 246.26 g/mol, XLogP of -0.60, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-methylpentanoyl)amino]butanedioic acid is sourced from PubChem (CID 14304554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).