(2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(2S)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C13H21N3O8S — CID 89187150

About (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(2S)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(2S)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 89187150) has the molecular formula C13H21N3O8S and a molecular weight of 379.39 g/mol. Its IUPAC name is (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(2S)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(2S)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 89187150
• Molecular Formula: C13H21N3O8S
• Molecular Weight: 379.39 g/mol
• Exact Mass: 379.10
• IUPAC Name: (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(2S)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](O)C(=O)SCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7-,8?/m0/s1
• InChIKey: VDYDCVUWILIYQF-WPZUCAASSA-N
• XLogP: -2.50
• TPSA: 196.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.39
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(2S)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(2S)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 89187150) is (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(2S)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is VDYDCVUWILIYQF-WPZUCAASSA-N. The full InChI is InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7-,8?/m0/s1.

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

(2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(2S)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 379.39 g/mol, XLogP of -2.50, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(2S)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 89187150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).