2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid

C14H27N5O6S — CID 175922189

About 2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid

2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 175922189) has the molecular formula C14H27N5O6S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
• PubChem CID: 175922189
• Molecular Formula: C14H27N5O6S
• Molecular Weight: 393.47 g/mol
• Exact Mass: 393.17
• IUPAC Name: 2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
• SMILES: NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)O
• InChI: InChI=1S/C14H27N5O6S/c15-4-2-1-3-8(16)12(23)18-9(6-20)14(25)19-10(7-26)13(24)17-5-11(21)22/h8-10,20,26H,1-7,15-16H2,(H,17,24)(H,18,23)(H,19,25)(H,21,22)/t8-,9-,10-/m0/s1
• InChIKey: HOTZCWBLOKUOKQ-GUBZILKMSA-N
• XLogP: -3.46
• TPSA: 196.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.47
LogP ≤ 5	-3.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid (CID 175922189) is 2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid is NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

The InChIKey is HOTZCWBLOKUOKQ-GUBZILKMSA-N. The full InChI is InChI=1S/C14H27N5O6S/c15-4-2-1-3-8(16)12(23)18-9(6-20)14(25)19-10(7-26)13(24)17-5-11(21)22/h8-10,20,26H,1-7,15-16H2,(H,17,24)(H,18,23)(H,19,25)(H,21,22)/t8-,9-,10-/m0/s1.

What are the key properties of 2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 393.47 g/mol, XLogP of -3.46, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 175922189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).