(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C18H30N8O6S — CID 46936311

About (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 46936311) has the molecular formula C18H30N8O6S and a molecular weight of 486.56 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 46936311
• Molecular Formula: C18H30N8O6S
• Molecular Weight: 486.56 g/mol
• Exact Mass: 486.20
• IUPAC Name: (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCNc1nc(NC(C)C)nc(SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)n1
• InChI: InChI=1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/t10-,11+/m0/s1
• InChIKey: WDLCRTLULMGVMR-WDEREUQCSA-N
• XLogP: -0.91
• TPSA: 221.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	486.56
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 46936311) is (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCNc1nc(NC(C)C)nc(SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)n1.

What is the InChIKey of (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is WDLCRTLULMGVMR-WDEREUQCSA-N. The full InChI is InChI=1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/t10-,11+/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 486.56 g/mol, XLogP of -0.91, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 46936311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).