(2R)-2-amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoic acid

C11H14N2O3S — CID 25246415

IUPAC(2R)-2-amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoic acid
SMILESN[C@@H](CS/C(Cc1ccccc1)=N\O)C(=O)O
InChIInChI=1S/C11H14N2O3S/c12-9(11(14)15)7-17-10(13-16)6-8-4-2-1-3-5-8/h1-5,9,16H,6-7,12H2,(H,14,15)/b13-10-/t9-/m0/s1
InChIKeyDPHQZNQYOOCWSR-FWSONLODSA-N
MW254.31 g/mol
LogP1.16
Rot. Bonds5

About (2R)-2-amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoic acid

(2R)-2-amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoic acid (PubChem CID 25246415) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is (2R)-2-amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoic acid
PubChem CID25246415
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name(2R)-2-amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoic acid
SMILESN[C@@H](CS/C(Cc1ccccc1)=N\O)C(=O)O
InChIInChI=1S/C11H14N2O3S/c12-9(11(14)15)7-17-10(13-16)6-8-4-2-1-3-5-8/h1-5,9,16H,6-7,12H2,(H,14,15)/b13-10-/t9-/m0/s1
InChIKeyDPHQZNQYOOCWSR-FWSONLODSA-N
XLogP1.16
TPSA95.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoic acid (CID 25246415) is (2R)-2-amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoic acid is N[C@@H](CS/C(Cc1ccccc1)=N\O)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoic acid?
The InChIKey is DPHQZNQYOOCWSR-FWSONLODSA-N. The full InChI is InChI=1S/C11H14N2O3S/c12-9(11(14)15)7-17-10(13-16)6-8-4-2-1-3-5-8/h1-5,9,16H,6-7,12H2,(H,14,15)/b13-10-/t9-/m0/s1.
What are the key properties of (2R)-2-amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoic acid is sourced from PubChem (CID 25246415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).