(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-(ethanethioylamino)hexanoic acid

C15H26N4O7S — CID 44572665

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-(ethanethioylamino)hexanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-(ethanethioylamino)hexanoic acid (PubChem CID 44572665) has the molecular formula C15H26N4O7S and a molecular weight of 406.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-(ethanethioylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-(ethanethioylamino)hexanoic acid
• PubChem CID: 44572665
• Molecular Formula: C15H26N4O7S
• Molecular Weight: 406.46 g/mol
• Exact Mass: 406.15
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-(ethanethioylamino)hexanoic acid
• SMILES: CC(=S)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(=O)O
• InChI: InChI=1S/C15H26N4O7S/c1-8(27)17-5-3-2-4-10(15(25)26)18-14(24)11(6-12(21)22)19-13(23)9(16)7-20/h9-11,20H,2-7,16H2,1H3,(H,17,27)(H,18,24)(H,19,23)(H,21,22)(H,25,26)/t9-,10-,11-/m0/s1
• InChIKey: DNCWQSIFYYBVHJ-DCAQKATOSA-N
• XLogP: -2.06
• TPSA: 191.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.46
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-(ethanethioylamino)hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-(ethanethioylamino)hexanoic acid (CID 44572665) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-(ethanethioylamino)hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-(ethanethioylamino)hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-(ethanethioylamino)hexanoic acid is CC(=S)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-(ethanethioylamino)hexanoic acid?

The InChIKey is DNCWQSIFYYBVHJ-DCAQKATOSA-N. The full InChI is InChI=1S/C15H26N4O7S/c1-8(27)17-5-3-2-4-10(15(25)26)18-14(24)11(6-12(21)22)19-13(23)9(16)7-20/h9-11,20H,2-7,16H2,1H3,(H,17,27)(H,18,24)(H,19,23)(H,21,22)(H,25,26)/t9-,10-,11-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-(ethanethioylamino)hexanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-(ethanethioylamino)hexanoic acid has a molecular weight of 406.46 g/mol, XLogP of -2.06, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-(ethanethioylamino)hexanoic acid is sourced from PubChem (CID 44572665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).