(2S)-2-benzyl-3-[diamino(methyl)-λ4-sulfanyl]propanoic acid

C11H18N2O2S — CID 23585827

IUPAC(2S)-2-benzyl-3-[diamino(methyl)-λ4-sulfanyl]propanoic acid
SMILESCS(N)(N)C[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H18N2O2S/c1-16(12,13)8-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7-8,12-13H2,1H3,(H,14,15)/t10-/m1/s1
InChIKeyPIFNBEQHUNXXMF-SNVBAGLBSA-N
MW242.34 g/mol
LogP1.11
Rot. Bonds5

About (2S)-2-benzyl-3-[diamino(methyl)-λ4-sulfanyl]propanoic acid

(2S)-2-benzyl-3-[diamino(methyl)-λ4-sulfanyl]propanoic acid (PubChem CID 23585827) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is (2S)-2-benzyl-3-[diamino(methyl)-λ4-sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-[diamino(methyl)-λ4-sulfanyl]propanoic acid
PubChem CID23585827
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name(2S)-2-benzyl-3-[diamino(methyl)-λ4-sulfanyl]propanoic acid
SMILESCS(N)(N)C[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H18N2O2S/c1-16(12,13)8-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7-8,12-13H2,1H3,(H,14,15)/t10-/m1/s1
InChIKeyPIFNBEQHUNXXMF-SNVBAGLBSA-N
XLogP1.11
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-[diamino(methyl)-λ4-sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-benzyl-3-[diamino(methyl)-λ4-sulfanyl]propanoic acid (CID 23585827) is (2S)-2-benzyl-3-[diamino(methyl)-λ4-sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-[diamino(methyl)-λ4-sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-[diamino(methyl)-λ4-sulfanyl]propanoic acid is CS(N)(N)C[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-3-[diamino(methyl)-λ4-sulfanyl]propanoic acid?
The InChIKey is PIFNBEQHUNXXMF-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-16(12,13)8-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7-8,12-13H2,1H3,(H,14,15)/t10-/m1/s1.
What are the key properties of (2S)-2-benzyl-3-[diamino(methyl)-λ4-sulfanyl]propanoic acid?
(2S)-2-benzyl-3-[diamino(methyl)-λ4-sulfanyl]propanoic acid has a molecular weight of 242.34 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-[diamino(methyl)-λ4-sulfanyl]propanoic acid is sourced from PubChem (CID 23585827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).