(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid

C9H18N2O4 — CID 54000498

IUPAC(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid
SMILESCC(C)[C@H](N)C(=O)O[C@H](C)[C@H](N)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-4(2)6(10)9(14)15-5(3)7(11)8(12)13/h4-7H,10-11H2,1-3H3,(H,12,13)/t5-,6+,7+/m1/s1
InChIKeyKLFVKVGMKBUROO-VQVTYTSYSA-N
MW218.25 g/mol
LogP-0.69
Rot. Bonds5

About (2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid

(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid (PubChem CID 54000498) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid
PubChem CID54000498
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid
SMILESCC(C)[C@H](N)C(=O)O[C@H](C)[C@H](N)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-4(2)6(10)9(14)15-5(3)7(11)8(12)13/h4-7H,10-11H2,1-3H3,(H,12,13)/t5-,6+,7+/m1/s1
InChIKeyKLFVKVGMKBUROO-VQVTYTSYSA-N
XLogP-0.69
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid?
The IUPAC name of (2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid (CID 54000498) is (2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid?
The canonical SMILES for (2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid is CC(C)[C@H](N)C(=O)O[C@H](C)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid?
The InChIKey is KLFVKVGMKBUROO-VQVTYTSYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-4(2)6(10)9(14)15-5(3)7(11)8(12)13/h4-7H,10-11H2,1-3H3,(H,12,13)/t5-,6+,7+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid?
(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid has a molecular weight of 218.25 g/mol, XLogP of -0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid is sourced from PubChem (CID 54000498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).