(2S)-2-aminobutanedioic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid

C18H37N5O12 — CID 160760436

IUPAC(2S)-2-aminobutanedioic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C6H13NO2.C4H8N2O3.C4H7NO4.C4H9NO3/c1-3-4(2)5(7)6(8)9;2*5-2(4(8)9)1-3(6)7;1-2(6)3(5)4(7)8/h4-5H,3,7H2,1-2H3,(H,8,9);2H,1,5H2,(H2,6,7)(H,8,9);2H,1,5H2,(H,6,7)(H,8,9);2-3,6H,5H2,1H3,(H,7,8)/t4-,5-;2*2-;2-,3+/m0001/s1
InChIKeyRXZMHDRIMXWTCG-NQPUGQINSA-N
MW515.52 g/mol
LogP-3.63
Rot. Bonds11

About (2S)-2-aminobutanedioic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid

(2S)-2-aminobutanedioic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid (PubChem CID 160760436) has the molecular formula C18H37N5O12 and a molecular weight of 515.52 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
PubChem CID160760436
Molecular FormulaC18H37N5O12
Molecular Weight515.52 g/mol
Exact Mass515.24
IUPAC Name(2S)-2-aminobutanedioic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C6H13NO2.C4H8N2O3.C4H7NO4.C4H9NO3/c1-3-4(2)5(7)6(8)9;2*5-2(4(8)9)1-3(6)7;1-2(6)3(5)4(7)8/h4-5H,3,7H2,1-2H3,(H,8,9);2H,1,5H2,(H2,6,7)(H,8,9);2H,1,5H2,(H,6,7)(H,8,9);2-3,6H,5H2,1H3,(H,7,8)/t4-,5-;2*2-;2-,3+/m0001/s1
InChIKeyRXZMHDRIMXWTCG-NQPUGQINSA-N
XLogP-3.63
TPSA353.90 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500515.52
LogP ≤ 5-3.63
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-aminobutanedioic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis((2S,3S)-2-amino-3-methylpentanoic acid);(2S)-2,4-diamino-4-oxobutanoic acid
CID 87666554
2-amino-3-hydroxybutanoic acid;2-amino-3-methylpentanoic acid
CID 22316344
2-amino-3-hydroxybutanoic acid;2-amino-3-methylbutanoic acid;2,4-diamino-4-oxobutanoic acid
CID 138556645
(2S)-2-aminobutanedioic acid;azane;(2S)-2,4-diamino-4-oxobutanoic acid
CID 173165930
(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
CID 87110947
(2S,3R)-2-amino-3-methylpentanoic acid;hydrate
CID 162355380
2-amino-3-methylpentanoic acid;manganese
CID 175109832
2-amino-3-methylpentanoic acid;azane
CID 87185080
sodium (2S,3S)-2-amino-3-methylpentanoic acid
CID 71594993
2-amino-3-methylpentanoic acid;hydrochloride
CID 13000955

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?
The IUPAC name of (2S)-2-aminobutanedioic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid (CID 160760436) is (2S)-2-aminobutanedioic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-aminobutanedioic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-aminobutanedioic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid is CC[C@H](C)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?
The InChIKey is RXZMHDRIMXWTCG-NQPUGQINSA-N. The full InChI is InChI=1S/C6H13NO2.C4H8N2O3.C4H7NO4.C4H9NO3/c1-3-4(2)5(7)6(8)9;2*5-2(4(8)9)1-3(6)7;1-2(6)3(5)4(7)8/h4-5H,3,7H2,1-2H3,(H,8,9);2H,1,5H2,(H2,6,7)(H,8,9);2H,1,5H2,(H,6,7)(H,8,9);2-3,6H,5H2,1H3,(H,7,8)/t4-,5-;2*2-;2-,3+/m0001/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?
(2S)-2-aminobutanedioic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid has a molecular weight of 515.52 g/mol, XLogP of -3.63, 11 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid is sourced from PubChem (CID 160760436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).