(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylbutanamide

C11H21N3O4 — CID 101137757

IUPAC(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylbutanamide
SMILESCC(=O)N[C@H](C(=O)NC(C(N)=O)C(C)C)[C@@H](C)O
InChIInChI=1S/C11H21N3O4/c1-5(2)8(10(12)17)14-11(18)9(6(3)15)13-7(4)16/h5-6,8-9,15H,1-4H3,(H2,12,17)(H,13,16)(H,14,18)/t6-,8?,9+/m1/s1
InChIKeyWULNOOAIFWFTOS-MSSDQNSGSA-N
MW259.31 g/mol
LogP-1.50
Rot. Bonds6

About (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylbutanamide

(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylbutanamide (PubChem CID 101137757) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylbutanamide
PubChem CID101137757
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylbutanamide
SMILESCC(=O)N[C@H](C(=O)NC(C(N)=O)C(C)C)[C@@H](C)O
InChIInChI=1S/C11H21N3O4/c1-5(2)8(10(12)17)14-11(18)9(6(3)15)13-7(4)16/h5-6,8-9,15H,1-4H3,(H2,12,17)(H,13,16)(H,14,18)/t6-,8?,9+/m1/s1
InChIKeyWULNOOAIFWFTOS-MSSDQNSGSA-N
XLogP-1.50
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-1.50
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-acetamido-3-hydroxybutanoyl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylbutanamide (CID 101137757) is (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylbutanamide is CC(=O)N[C@H](C(=O)NC(C(N)=O)C(C)C)[C@@H](C)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylbutanamide?
The InChIKey is WULNOOAIFWFTOS-MSSDQNSGSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-5(2)8(10(12)17)14-11(18)9(6(3)15)13-7(4)16/h5-6,8-9,15H,1-4H3,(H2,12,17)(H,13,16)(H,14,18)/t6-,8?,9+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylbutanamide?
(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylbutanamide has a molecular weight of 259.31 g/mol, XLogP of -1.50, 6 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-acetamido-3-hydroxybutanoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 101137757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).