(2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid

C11H17N3O3S — CID 61142496

IUPAC(2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C#N)(NC(=O)CSC[C@H](N)C(=O)O)C1CC1
InChIInChI=1S/C11H17N3O3S/c1-11(6-12,7-2-3-7)14-9(15)5-18-4-8(13)10(16)17/h7-8H,2-5,13H2,1H3,(H,14,15)(H,16,17)/t8-,11?/m0/s1
InChIKeyXHMOVYKSRFOXHB-YMNIQAILSA-N
MW271.34 g/mol
LogP-0.06
Rot. Bonds7

About (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid

(2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 61142496) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID61142496
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name(2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C#N)(NC(=O)CSC[C@H](N)C(=O)O)C1CC1
InChIInChI=1S/C11H17N3O3S/c1-11(6-12,7-2-3-7)14-9(15)5-18-4-8(13)10(16)17/h7-8H,2-5,13H2,1H3,(H,14,15)(H,16,17)/t8-,11?/m0/s1
InChIKeyXHMOVYKSRFOXHB-YMNIQAILSA-N
XLogP-0.06
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 61142496) is (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid is CC(C#N)(NC(=O)CSC[C@H](N)C(=O)O)C1CC1.
What is the InChIKey of (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is XHMOVYKSRFOXHB-YMNIQAILSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-11(6-12,7-2-3-7)14-9(15)5-18-4-8(13)10(16)17/h7-8H,2-5,13H2,1H3,(H,14,15)(H,16,17)/t8-,11?/m0/s1.
What are the key properties of (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 271.34 g/mol, XLogP of -0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 61142496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).