(2R)-2-amino-4-(2-oxoethylamino)butanoic acid;(2S)-2-amino-4-(2-oxoethylamino)butanoic acid

C12H24N4O6 — CID 155390732

IUPAC(2R)-2-amino-4-(2-oxoethylamino)butanoic acid;(2S)-2-amino-4-(2-oxoethylamino)butanoic acid
SMILESN[C@@H](CCNCC=O)C(=O)O.N[C@H](CCNCC=O)C(=O)O
InChIInChI=1S/2C6H12N2O3/c2*7-5(6(10)11)1-2-8-3-4-9/h2*4-5,8H,1-3,7H2,(H,10,11)/t2*5-/m10/s1
InChIKeyFKHBUHIWHWWERU-JZLFTLSWSA-N
MW320.35 g/mol
LogP-2.85
Rot. Bonds12

About (2R)-2-amino-4-(2-oxoethylamino)butanoic acid;(2S)-2-amino-4-(2-oxoethylamino)butanoic acid

(2R)-2-amino-4-(2-oxoethylamino)butanoic acid;(2S)-2-amino-4-(2-oxoethylamino)butanoic acid (PubChem CID 155390732) has the molecular formula C12H24N4O6 and a molecular weight of 320.35 g/mol. Its IUPAC name is (2R)-2-amino-4-(2-oxoethylamino)butanoic acid;(2S)-2-amino-4-(2-oxoethylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-(2-oxoethylamino)butanoic acid;(2S)-2-amino-4-(2-oxoethylamino)butanoic acid
PubChem CID155390732
Molecular FormulaC12H24N4O6
Molecular Weight320.35 g/mol
Exact Mass320.17
IUPAC Name(2R)-2-amino-4-(2-oxoethylamino)butanoic acid;(2S)-2-amino-4-(2-oxoethylamino)butanoic acid
SMILESN[C@@H](CCNCC=O)C(=O)O.N[C@H](CCNCC=O)C(=O)O
InChIInChI=1S/2C6H12N2O3/c2*7-5(6(10)11)1-2-8-3-4-9/h2*4-5,8H,1-3,7H2,(H,10,11)/t2*5-/m10/s1
InChIKeyFKHBUHIWHWWERU-JZLFTLSWSA-N
XLogP-2.85
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.35
LogP ≤ 5-2.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(aminomethylamino)butanoic acid
CID 58794826
(2R)-2-amino-4-(ethylamino)butanoic acid
CID 44891253
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
2-amino-4-(4-methylpentylamino)butanoic acid
CID 115241308
(2S)-2-amino-5-(2-iminoethylamino)pentanoic acid
CID 87252221
2-amino-4-(cyclopentylmethylamino)butanoic acid
CID 115241244
2-amino-4-(2,2-dihydroxyhydrazinyl)butanoic acid
CID 3945711
2-amino-4-(2-cyclopentylethylamino)butanoic acid
CID 115241359
2,6-diaminoheptanedioic acid
CID 865
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid
CID 129218580
2-amino-6-(3-methylbutylamino)hexanoic acid
CID 90718970

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-(2-oxoethylamino)butanoic acid;(2S)-2-amino-4-(2-oxoethylamino)butanoic acid?
The IUPAC name of (2R)-2-amino-4-(2-oxoethylamino)butanoic acid;(2S)-2-amino-4-(2-oxoethylamino)butanoic acid (CID 155390732) is (2R)-2-amino-4-(2-oxoethylamino)butanoic acid;(2S)-2-amino-4-(2-oxoethylamino)butanoic acid.
What is the SMILES notation for (2R)-2-amino-4-(2-oxoethylamino)butanoic acid;(2S)-2-amino-4-(2-oxoethylamino)butanoic acid?
The canonical SMILES for (2R)-2-amino-4-(2-oxoethylamino)butanoic acid;(2S)-2-amino-4-(2-oxoethylamino)butanoic acid is N[C@@H](CCNCC=O)C(=O)O.N[C@H](CCNCC=O)C(=O)O.
What is the InChIKey of (2R)-2-amino-4-(2-oxoethylamino)butanoic acid;(2S)-2-amino-4-(2-oxoethylamino)butanoic acid?
The InChIKey is FKHBUHIWHWWERU-JZLFTLSWSA-N. The full InChI is InChI=1S/2C6H12N2O3/c2*7-5(6(10)11)1-2-8-3-4-9/h2*4-5,8H,1-3,7H2,(H,10,11)/t2*5-/m10/s1.
What are the key properties of (2R)-2-amino-4-(2-oxoethylamino)butanoic acid;(2S)-2-amino-4-(2-oxoethylamino)butanoic acid?
(2R)-2-amino-4-(2-oxoethylamino)butanoic acid;(2S)-2-amino-4-(2-oxoethylamino)butanoic acid has a molecular weight of 320.35 g/mol, XLogP of -2.85, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-(2-oxoethylamino)butanoic acid;(2S)-2-amino-4-(2-oxoethylamino)butanoic acid is sourced from PubChem (CID 155390732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).