2-(carboxymethylamino)-3-methylbutanoic acid

C7H13NO4 — CID 558642

IUPAC2-(carboxymethylamino)-3-methylbutanoic acid
SMILESCC(C)C(NCC(=O)O)C(=O)O
InChIInChI=1S/C7H13NO4/c1-4(2)6(7(11)12)8-3-5(9)10/h4,6,8H,3H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyMZXLPKIEZZVMBY-UHFFFAOYSA-N
MW175.18 g/mol
LogP-0.23
Rot. Bonds5

About 2-(carboxymethylamino)-3-methylbutanoic acid

2-(carboxymethylamino)-3-methylbutanoic acid (PubChem CID 558642) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 2-(carboxymethylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(carboxymethylamino)-3-methylbutanoic acid
PubChem CID558642
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name2-(carboxymethylamino)-3-methylbutanoic acid
SMILESCC(C)C(NCC(=O)O)C(=O)O
InChIInChI=1S/C7H13NO4/c1-4(2)6(7(11)12)8-3-5(9)10/h4,6,8H,3H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyMZXLPKIEZZVMBY-UHFFFAOYSA-N
XLogP-0.23
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Alanopine
CID 439943
N-Acetyl-L-valine
CID 66789
Glycyl-L-valine
CID 2724807
N-acetyl-D-valine
CID 76475
(2S)-2-((methoxycarbonyl)amino)-3-methylbutanoic acid
CID 10942966
Glycylvaline
CID 97417
N-(2-cyanoethyl)valine
CID 11665476
N-Methyl-L-valine
CID 444080
N-Acetylvaline
CID 227752
N-Methylleucine
CID 2777993
3-Methyl-2-(methylamino)pentanoic acid
CID 560437
Gly-D-Val
CID 6994697

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(carboxymethylamino)-3-methylbutanoic acid (CID 558642) is 2-(carboxymethylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(carboxymethylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(carboxymethylamino)-3-methylbutanoic acid is CC(C)C(NCC(=O)O)C(=O)O.
What is the InChIKey of 2-(carboxymethylamino)-3-methylbutanoic acid?
The InChIKey is MZXLPKIEZZVMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-4(2)6(7(11)12)8-3-5(9)10/h4,6,8H,3H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-(carboxymethylamino)-3-methylbutanoic acid?
2-(carboxymethylamino)-3-methylbutanoic acid has a molecular weight of 175.18 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylamino)-3-methylbutanoic acid is sourced from PubChem (CID 558642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).