(2S)-2-amino-4-(carboxymethylamino)butanoic acid

C6H12N2O4 — CID 14354106

IUPAC(2S)-2-amino-4-(carboxymethylamino)butanoic acid
SMILESN[C@@H](CCNCC(=O)O)C(=O)O
InChIInChI=1S/C6H12N2O4/c7-4(6(11)12)1-2-8-3-5(9)10/h4,8H,1-3,7H2,(H,9,10)(H,11,12)/t4-/m0/s1
InChIKeyOITVQJPERVIGEO-BYPYZUCNSA-N
MW176.17 g/mol
LogP-1.54
Rot. Bonds6

About (2S)-2-amino-4-(carboxymethylamino)butanoic acid

(2S)-2-amino-4-(carboxymethylamino)butanoic acid (PubChem CID 14354106) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is (2S)-2-amino-4-(carboxymethylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(carboxymethylamino)butanoic acid
PubChem CID14354106
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name(2S)-2-amino-4-(carboxymethylamino)butanoic acid
SMILESN[C@@H](CCNCC(=O)O)C(=O)O
InChIInChI=1S/C6H12N2O4/c7-4(6(11)12)1-2-8-3-5(9)10/h4,8H,1-3,7H2,(H,9,10)(H,11,12)/t4-/m0/s1
InChIKeyOITVQJPERVIGEO-BYPYZUCNSA-N
XLogP-1.54
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(carboxymethylamino)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(carboxymethylamino)butanoic acid (CID 14354106) is (2S)-2-amino-4-(carboxymethylamino)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(carboxymethylamino)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(carboxymethylamino)butanoic acid is N[C@@H](CCNCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(carboxymethylamino)butanoic acid?
The InChIKey is OITVQJPERVIGEO-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H12N2O4/c7-4(6(11)12)1-2-8-3-5(9)10/h4,8H,1-3,7H2,(H,9,10)(H,11,12)/t4-/m0/s1.
What are the key properties of (2S)-2-amino-4-(carboxymethylamino)butanoic acid?
(2S)-2-amino-4-(carboxymethylamino)butanoic acid has a molecular weight of 176.17 g/mol, XLogP of -1.54, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(carboxymethylamino)butanoic acid is sourced from PubChem (CID 14354106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).