(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[2-[[(2S)-3-carboxy-2-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid

C19H26N4O10 — CID 166711987

About (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[2-[[(2S)-3-carboxy-2-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid

(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[2-[[(2S)-3-carboxy-2-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 166711987) has the molecular formula C19H26N4O10 and a molecular weight of 470.44 g/mol. Its IUPAC name is (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[2-[[(2S)-3-carboxy-2-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[2-[[(2S)-3-carboxy-2-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 166711987
• Molecular Formula: C19H26N4O10
• Molecular Weight: 470.44 g/mol
• Exact Mass: 470.16
• IUPAC Name: (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[2-[[(2S)-3-carboxy-2-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: C#CCCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C19H26N4O10/c1-3-4-5-13(24)23-12(8-16(28)29)17(30)20-9-14(25)22-11(6-7-15(26)27)18(31)21-10(2)19(32)33/h1,10-12H,4-9H2,2H3,(H,20,30)(H,21,31)(H,22,25)(H,23,24)(H,26,27)(H,28,29)(H,32,33)/t10-,11-,12-/m0/s1
• InChIKey: BTAIYVYEZFYNFH-SRVKXCTJSA-N
• XLogP: -2.59
• TPSA: 228.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.44
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[2-[[(2S)-3-carboxy-2-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[2-[[(2S)-3-carboxy-2-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 166711987) is (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[2-[[(2S)-3-carboxy-2-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[2-[[(2S)-3-carboxy-2-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[2-[[(2S)-3-carboxy-2-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid is C#CCCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[2-[[(2S)-3-carboxy-2-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is BTAIYVYEZFYNFH-SRVKXCTJSA-N. The full InChI is InChI=1S/C19H26N4O10/c1-3-4-5-13(24)23-12(8-16(28)29)17(30)20-9-14(25)22-11(6-7-15(26)27)18(31)21-10(2)19(32)33/h1,10-12H,4-9H2,2H3,(H,20,30)(H,21,31)(H,22,25)(H,23,24)(H,26,27)(H,28,29)(H,32,33)/t10-,11-,12-/m0/s1.

What are the key properties of (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[2-[[(2S)-3-carboxy-2-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[2-[[(2S)-3-carboxy-2-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 470.44 g/mol, XLogP of -2.59, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[2-[[(2S)-3-carboxy-2-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 166711987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).