(3R)-4-[(2R)-2-amino-3-methylbutanoyl]thiomorpholine-3-carbonitrile

C10H17N3OS — CID 25030828

IUPAC(3R)-4-[(2R)-2-amino-3-methylbutanoyl]thiomorpholine-3-carbonitrile
SMILESCC(C)[C@@H](N)C(=O)N1CCSC[C@H]1C#N
InChIInChI=1S/C10H17N3OS/c1-7(2)9(12)10(14)13-3-4-15-6-8(13)5-11/h7-9H,3-4,6,12H2,1-2H3/t8-,9-/m1/s1
InChIKeyLWXPPVNKGPNJEG-RKDXNWHRSA-N
MW227.33 g/mol
LogP0.44
Rot. Bonds2

About (3R)-4-[(2R)-2-amino-3-methylbutanoyl]thiomorpholine-3-carbonitrile

(3R)-4-[(2R)-2-amino-3-methylbutanoyl]thiomorpholine-3-carbonitrile (PubChem CID 25030828) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is (3R)-4-[(2R)-2-amino-3-methylbutanoyl]thiomorpholine-3-carbonitrile.

Molecular Properties

Compound Name(3R)-4-[(2R)-2-amino-3-methylbutanoyl]thiomorpholine-3-carbonitrile
PubChem CID25030828
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name(3R)-4-[(2R)-2-amino-3-methylbutanoyl]thiomorpholine-3-carbonitrile
SMILESCC(C)[C@@H](N)C(=O)N1CCSC[C@H]1C#N
InChIInChI=1S/C10H17N3OS/c1-7(2)9(12)10(14)13-3-4-15-6-8(13)5-11/h7-9H,3-4,6,12H2,1-2H3/t8-,9-/m1/s1
InChIKeyLWXPPVNKGPNJEG-RKDXNWHRSA-N
XLogP0.44
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2R)-2-amino-3-methylbutanoyl]thiomorpholine-3-carbonitrile?
The IUPAC name of (3R)-4-[(2R)-2-amino-3-methylbutanoyl]thiomorpholine-3-carbonitrile (CID 25030828) is (3R)-4-[(2R)-2-amino-3-methylbutanoyl]thiomorpholine-3-carbonitrile.
What is the SMILES notation for (3R)-4-[(2R)-2-amino-3-methylbutanoyl]thiomorpholine-3-carbonitrile?
The canonical SMILES for (3R)-4-[(2R)-2-amino-3-methylbutanoyl]thiomorpholine-3-carbonitrile is CC(C)[C@@H](N)C(=O)N1CCSC[C@H]1C#N.
What is the InChIKey of (3R)-4-[(2R)-2-amino-3-methylbutanoyl]thiomorpholine-3-carbonitrile?
The InChIKey is LWXPPVNKGPNJEG-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-7(2)9(12)10(14)13-3-4-15-6-8(13)5-11/h7-9H,3-4,6,12H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of (3R)-4-[(2R)-2-amino-3-methylbutanoyl]thiomorpholine-3-carbonitrile?
(3R)-4-[(2R)-2-amino-3-methylbutanoyl]thiomorpholine-3-carbonitrile has a molecular weight of 227.33 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2R)-2-amino-3-methylbutanoyl]thiomorpholine-3-carbonitrile is sourced from PubChem (CID 25030828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).