ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate

C19H32N4O8S2 — CID 101231922

About ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate

ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate (PubChem CID 101231922) has the molecular formula C19H32N4O8S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 101231922
• Molecular Formula: C19H32N4O8S2
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.17
• IUPAC Name: ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
• SMILES: CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)OCC
• InChI: InChI=1S/C19H32N4O8S2/c1-4-30-16(26)8-20-17(27)13(9-32)22-15(25)7-6-12(19(29)31-5-2)23-18(28)14(10-33)21-11(3)24/h12-14,32-33H,4-10H2,1-3H3,(H,20,27)(H,21,24)(H,22,25)(H,23,28)/t12-,13-,14-/m0/s1
• InChIKey: MTDMDKQRZNDMPY-IHRRRGAJSA-N
• XLogP: -1.66
• TPSA: 169.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate (CID 101231922) is ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate is CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)OCC.

What is the InChIKey of ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate?

The InChIKey is MTDMDKQRZNDMPY-IHRRRGAJSA-N. The full InChI is InChI=1S/C19H32N4O8S2/c1-4-30-16(26)8-20-17(27)13(9-32)22-15(25)7-6-12(19(29)31-5-2)23-18(28)14(10-33)21-11(3)24/h12-14,32-33H,4-10H2,1-3H3,(H,20,27)(H,21,24)(H,22,25)(H,23,28)/t12-,13-,14-/m0/s1.

What are the key properties of ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate?

ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 508.62 g/mol, XLogP of -1.66, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 101231922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).