(2S)-2-amino-3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoic acid

C9H12N4O3S — CID 70134863

IUPAC(2S)-2-amino-3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoic acid
SMILESN[C@@H](CNC(=O)CSc1ncccn1)C(=O)O
InChIInChI=1S/C9H12N4O3S/c10-6(8(15)16)4-13-7(14)5-17-9-11-2-1-3-12-9/h1-3,6H,4-5,10H2,(H,13,14)(H,15,16)/t6-/m0/s1
InChIKeyGTWIVFPJRIONDZ-LURJTMIESA-N
MW256.29 g/mol
LogP-0.90
Rot. Bonds6

About (2S)-2-amino-3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoic acid

(2S)-2-amino-3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoic acid (PubChem CID 70134863) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoic acid
PubChem CID70134863
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Name(2S)-2-amino-3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoic acid
SMILESN[C@@H](CNC(=O)CSc1ncccn1)C(=O)O
InChIInChI=1S/C9H12N4O3S/c10-6(8(15)16)4-13-7(14)5-17-9-11-2-1-3-12-9/h1-3,6H,4-5,10H2,(H,13,14)(H,15,16)/t6-/m0/s1
InChIKeyGTWIVFPJRIONDZ-LURJTMIESA-N
XLogP-0.90
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-2-pyrimidin-2-ylsulfanylacetamide
CID 39082382
2-amino-4-pyrimidin-2-ylsulfanylbutanoic acid
CID 63035392
N-methyl-2-pyrimidin-2-ylsulfanylacetamide
CID 21061194
N-(2-phenylethyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 846435
N,N-dimethyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]acetamide
CID 9202418
N-[2-(dimethylamino)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 39082404
2-amino-3-[(2-aminoacetyl)amino]propanoic acid
CID 14721793
2-amino-3-(propanoylamino)propanoic acid
CID 59142099
N-[2-(2-fluorophenyl)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202409
N-(2-aminopropyl)-2-phenylsulfanylacetamide
CID 63731692
(2R)-2-acetamido-3-pyrimidin-2-ylsulfanylpropanoic acid
CID 107775218
N-(2-hydroxypropyl)-2-pyridin-2-ylsulfanylacetamide
CID 3260207

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoic acid (CID 70134863) is (2S)-2-amino-3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoic acid is N[C@@H](CNC(=O)CSc1ncccn1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoic acid?
The InChIKey is GTWIVFPJRIONDZ-LURJTMIESA-N. The full InChI is InChI=1S/C9H12N4O3S/c10-6(8(15)16)4-13-7(14)5-17-9-11-2-1-3-12-9/h1-3,6H,4-5,10H2,(H,13,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoic acid?
(2S)-2-amino-3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoic acid has a molecular weight of 256.29 g/mol, XLogP of -0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 70134863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).