(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid

C15H29N5O5 — CID 87281357

About (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid (PubChem CID 87281357) has the molecular formula C15H29N5O5 and a molecular weight of 359.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid
• PubChem CID: 87281357
• Molecular Formula: C15H29N5O5
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.22
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
• InChI: InChI=1S/C15H29N5O5/c1-8(2)7-11(20-12(21)9(3)16)13(22)19-10(14(23)24)5-4-6-18-15(17)25/h8-11H,4-7,16H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)(H3,17,18,25)/t9-,10-,11-/m0/s1
• InChIKey: BOHMZNVYFPNJHL-DCAQKATOSA-N
• XLogP: -1.12
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid (CID 87281357) is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid is CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid?

The InChIKey is BOHMZNVYFPNJHL-DCAQKATOSA-N. The full InChI is InChI=1S/C15H29N5O5/c1-8(2)7-11(20-12(21)9(3)16)13(22)19-10(14(23)24)5-4-6-18-15(17)25/h8-11H,4-7,16H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)(H3,17,18,25)/t9-,10-,11-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid has a molecular weight of 359.43 g/mol, XLogP of -1.12, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid is sourced from PubChem (CID 87281357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).