2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetic acid

C15H27N5O7S — CID 100972376

About 2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetic acid

2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetic acid (PubChem CID 100972376) has the molecular formula C15H27N5O7S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetic acid
• PubChem CID: 100972376
• Molecular Formula: C15H27N5O7S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.16
• IUPAC Name: 2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetic acid
• SMILES: CC(=O)NCSC[C@H](NC(=O)[C@H](CO)NC(=O)CN(C)C)C(=O)NCC(=O)O
• InChI: InChI=1S/C15H27N5O7S/c1-9(22)17-8-28-7-11(14(26)16-4-13(24)25)19-15(27)10(6-21)18-12(23)5-20(2)3/h10-11,21H,4-8H2,1-3H3,(H,16,26)(H,17,22)(H,18,23)(H,19,27)(H,24,25)/t10-,11-/m0/s1
• InChIKey: NYSGPVMVJVZYLT-QWRGUYRKSA-N
• XLogP: -3.46
• TPSA: 177.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	-3.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetic acid (CID 100972376) is 2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetic acid is CC(=O)NCSC[C@H](NC(=O)[C@H](CO)NC(=O)CN(C)C)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetic acid?

The InChIKey is NYSGPVMVJVZYLT-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H27N5O7S/c1-9(22)17-8-28-7-11(14(26)16-4-13(24)25)19-15(27)10(6-21)18-12(23)5-20(2)3/h10-11,21H,4-8H2,1-3H3,(H,16,26)(H,17,22)(H,18,23)(H,19,27)(H,24,25)/t10-,11-/m0/s1.

What are the key properties of 2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetic acid?

2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetic acid has a molecular weight of 421.48 g/mol, XLogP of -3.46, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 100972376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).