2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-[(Z)-pyridin-2-ylmethylideneamino]amino]acetic acid

C12H15N3O3S — CID 88623366

IUPAC2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-[(Z)-pyridin-2-ylmethylideneamino]amino]acetic acid
SMILESC[C@H](CS)C(=O)N(CC(=O)O)/N=C\c1ccccn1
InChIInChI=1S/C12H15N3O3S/c1-9(8-19)12(18)15(7-11(16)17)14-6-10-4-2-3-5-13-10/h2-6,9,19H,7-8H2,1H3,(H,16,17)/b14-6-/t9-/m1/s1
InChIKeyHUUULUNCUMXYEJ-WFNNLQEBSA-N
MW281.34 g/mol
LogP0.89
Rot. Bonds6

About 2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-[(Z)-pyridin-2-ylmethylideneamino]amino]acetic acid

2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-[(Z)-pyridin-2-ylmethylideneamino]amino]acetic acid (PubChem CID 88623366) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-[(Z)-pyridin-2-ylmethylideneamino]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-[(Z)-pyridin-2-ylmethylideneamino]amino]acetic acid
PubChem CID88623366
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-[(Z)-pyridin-2-ylmethylideneamino]amino]acetic acid
SMILESC[C@H](CS)C(=O)N(CC(=O)O)/N=C\c1ccccn1
InChIInChI=1S/C12H15N3O3S/c1-9(8-19)12(18)15(7-11(16)17)14-6-10-4-2-3-5-13-10/h2-6,9,19H,7-8H2,1H3,(H,16,17)/b14-6-/t9-/m1/s1
InChIKeyHUUULUNCUMXYEJ-WFNNLQEBSA-N
XLogP0.89
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid
CID 88705272
methyl 2-[[2-[[6-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[(E)-pyridin-2-ylmethylideneamino]amino]pyrimidin-4-yl]-[(E)-pyridin-2-ylmethylideneamino]amino]acetyl]amino]acetate
CID 177433438
2-[[(2S)-1-[(benzylideneamino)-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 57194681
2-[[(2S)-1-[[(E)-benzylideneamino]-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 70385146
(E)-4-[2-(pyridin-2-ylmethylideneamino)propylamino]pent-3-en-2-one
CID 100991170
2-[methyl-[(1R)-1-pyridin-2-ylethyl]amino]acetic acid
CID 95935067
4-N-phenyl-4-N-[(E)-pyridin-2-ylmethylideneamino]benzene-1,4-diamine
CID 71606501
[6-[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]-2-phenylpyrimidin-4-yl]methanol
CID 139118596
tert-butyl N-(5-methylhex-1-en-3-yl)-N-[(E)-pyridin-2-ylmethylideneamino]carbamate
CID 44607945
bis(palladium(2+));1-pyridin-2-yl-N-[2-(pyridin-2-ylmethylideneamino)phenyl]methanimine;tetraacetate
CID 71620227
(E)-1-phenyl-3-[1-(pyridin-2-ylmethylideneamino)propan-2-ylamino]but-2-en-1-one
CID 177399856
(2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
CID 57061099

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-[(Z)-pyridin-2-ylmethylideneamino]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-[(Z)-pyridin-2-ylmethylideneamino]amino]acetic acid (CID 88623366) is 2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-[(Z)-pyridin-2-ylmethylideneamino]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-[(Z)-pyridin-2-ylmethylideneamino]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-[(Z)-pyridin-2-ylmethylideneamino]amino]acetic acid is C[C@H](CS)C(=O)N(CC(=O)O)/N=C\c1ccccn1.
What is the InChIKey of 2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-[(Z)-pyridin-2-ylmethylideneamino]amino]acetic acid?
The InChIKey is HUUULUNCUMXYEJ-WFNNLQEBSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-9(8-19)12(18)15(7-11(16)17)14-6-10-4-2-3-5-13-10/h2-6,9,19H,7-8H2,1H3,(H,16,17)/b14-6-/t9-/m1/s1.
What are the key properties of 2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-[(Z)-pyridin-2-ylmethylideneamino]amino]acetic acid?
2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-[(Z)-pyridin-2-ylmethylideneamino]amino]acetic acid has a molecular weight of 281.34 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-[(Z)-pyridin-2-ylmethylideneamino]amino]acetic acid is sourced from PubChem (CID 88623366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).