(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C14H19N3O5S — CID 56639634

About (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 56639634) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 56639634
• Molecular Formula: C14H19N3O5S
• Molecular Weight: 341.39 g/mol
• Exact Mass: 341.10
• IUPAC Name: (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: N[C@@H](CS)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C14H19N3O5S/c15-10(7-23)13(20)16-6-12(19)17-11(14(21)22)5-8-1-3-9(18)4-2-8/h1-4,10-11,18,23H,5-7,15H2,(H,16,20)(H,17,19)(H,21,22)/t10-,11-/m0/s1
• InChIKey: YKKHFPGOZXQAGK-QWRGUYRKSA-N
• XLogP: -1.12
• TPSA: 141.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	341.39
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 56639634) is (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is N[C@@H](CS)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is YKKHFPGOZXQAGK-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H19N3O5S/c15-10(7-23)13(20)16-6-12(19)17-11(14(21)22)5-8-1-3-9(18)4-2-8/h1-4,10-11,18,23H,5-7,15H2,(H,16,20)(H,17,19)(H,21,22)/t10-,11-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 341.39 g/mol, XLogP of -1.12, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 56639634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).