methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate

C28H53N3O7S — CID 71764839

About methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate (PubChem CID 71764839) has the molecular formula C28H53N3O7S and a molecular weight of 575.81 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
• PubChem CID: 71764839
• Molecular Formula: C28H53N3O7S
• Molecular Weight: 575.81 g/mol
• Exact Mass: 575.36
• IUPAC Name: methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
• SMILES: CCCCCCCCCCCCCCCCOC(=O)NCCSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)OC
• InChI: InChI=1S/C28H53N3O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-38-28(36)29-18-20-39-22-25(30-23(2)33)26(34)31-24(21-32)27(35)37-3/h24-25,32H,4-22H2,1-3H3,(H,29,36)(H,30,33)(H,31,34)/t24-,25-/m0/s1
• InChIKey: PJDHKUYOTLOJDR-DQEYMECFSA-N
• XLogP: 4.08
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.81
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?

The IUPAC name of methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate (CID 71764839) is methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?

The canonical SMILES for methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate is CCCCCCCCCCCCCCCCOC(=O)NCCSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?

The InChIKey is PJDHKUYOTLOJDR-DQEYMECFSA-N. The full InChI is InChI=1S/C28H53N3O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-38-28(36)29-18-20-39-22-25(30-23(2)33)26(34)31-24(21-32)27(35)37-3/h24-25,32H,4-22H2,1-3H3,(H,29,36)(H,30,33)(H,31,34)/t24-,25-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?

methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate has a molecular weight of 575.81 g/mol, XLogP of 4.08, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 71764839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).