2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoic acid

C9H16N2O5 — CID 4991131

IUPAC2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5/c1-4(2)7(9(15)16)11-8(14)5(10)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)
InChIKeyCPMKYMGGYUFOHS-UHFFFAOYSA-N
MW232.24 g/mol
LogP-0.99
Rot. Bonds6

About 2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoic acid

2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoic acid (PubChem CID 4991131) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoic acid
PubChem CID4991131
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5/c1-4(2)7(9(15)16)11-8(14)5(10)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)
InChIKeyCPMKYMGGYUFOHS-UHFFFAOYSA-N
XLogP-0.99
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 5-0.99
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-carboxypropanoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoic acid (CID 4991131) is 2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoic acid?
The InChIKey is CPMKYMGGYUFOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5/c1-4(2)7(9(15)16)11-8(14)5(10)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16).
What are the key properties of 2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoic acid?
2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoic acid has a molecular weight of 232.24 g/mol, XLogP of -0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 4991131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).