(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoic acid

C9H18N2O4 — CID 7020902

IUPAC(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1
InChIKeyCKHWEVXPLJBEOZ-VQVTYTSYSA-N
MW218.25 g/mol
LogP-1.08
Rot. Bonds5

About (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (PubChem CID 7020902) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
PubChem CID7020902
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1
InChIKeyCKHWEVXPLJBEOZ-VQVTYTSYSA-N
XLogP-1.08
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (CID 7020902) is (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is CKHWEVXPLJBEOZ-VQVTYTSYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 218.25 g/mol, XLogP of -1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 7020902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).