(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid

C20H39N5O5S — CID 175985478

About (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid (PubChem CID 175985478) has the molecular formula C20H39N5O5S and a molecular weight of 461.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
• PubChem CID: 175985478
• Molecular Formula: C20H39N5O5S
• Molecular Weight: 461.63 g/mol
• Exact Mass: 461.27
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C20H39N5O5S/c1-5-12(2)16(25-17(26)14(22)8-6-7-10-21)19(28)24-15(9-11-31-4)18(27)23-13(3)20(29)30/h12-16H,5-11,21-22H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)(H,29,30)/t12-,13-,14-,15-,16-/m0/s1
• InChIKey: DNTRXEUMVVJYQC-QXKUPLGCSA-N
• XLogP: -0.20
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.63
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid (CID 175985478) is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?

The InChIKey is DNTRXEUMVVJYQC-QXKUPLGCSA-N. The full InChI is InChI=1S/C20H39N5O5S/c1-5-12(2)16(25-17(26)14(22)8-6-7-10-21)19(28)24-15(9-11-31-4)18(27)23-13(3)20(29)30/h12-16H,5-11,21-22H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)(H,29,30)/t12-,13-,14-,15-,16-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid has a molecular weight of 461.63 g/mol, XLogP of -0.20, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 175985478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).