(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C31H56N4O9S — CID 88845059

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 88845059) has the molecular formula C31H56N4O9S and a molecular weight of 660.88 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 88845059
• Molecular Formula: C31H56N4O9S
• Molecular Weight: 660.88 g/mol
• Exact Mass: 660.38
• IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NC(CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C31H56N4O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(36)35-25(31(43)44)22-45-21-24(29(40)33-20-28(38)39)34-27(37)19-18-23(32)30(41)42/h23-25H,2-22,32H2,1H3,(H,33,40)(H,34,37)(H,35,36)(H,38,39)(H,41,42)(H,43,44)/t23-,24-,25?/m0/s1
• InChIKey: UHVFZHPINKDGQQ-JWDFLIAJSA-N
• XLogP: 3.43
• TPSA: 225.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.88
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	7
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 (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 88845059) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCCCCCCCCCCCCCCCCC(=O)NC(CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is UHVFZHPINKDGQQ-JWDFLIAJSA-N. The full InChI is InChI=1S/C31H56N4O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(36)35-25(31(43)44)22-45-21-24(29(40)33-20-28(38)39)34-27(37)19-18-23(32)30(41)42/h23-25H,2-22,32H2,1H3,(H,33,40)(H,34,37)(H,35,36)(H,38,39)(H,41,42)(H,43,44)/t23-,24-,25?/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 660.88 g/mol, XLogP of 3.43, 30 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 88845059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).