(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid

C18H27N5O5 — CID 67130724

About (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid (PubChem CID 67130724) has the molecular formula C18H27N5O5 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid
• PubChem CID: 67130724
• Molecular Formula: C18H27N5O5
• Molecular Weight: 393.44 g/mol
• Exact Mass: 393.20
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid
• SMILES: C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
• InChI: InChI=1S/C18H27N5O5/c1-11(19)15(24)23-14(10-12-6-3-2-4-7-12)16(25)22-13(17(26)27)8-5-9-21-18(20)28/h2-4,6-7,11,13-14H,5,8-10,19H2,1H3,(H,22,25)(H,23,24)(H,26,27)(H3,20,21,28)/t11-,13+,14+/m1/s1
• InChIKey: XSHHRTQEBNCPHU-XBFCOCLRSA-N
• XLogP: -0.92
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	-0.92
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-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid (CID 67130724) is (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid is C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid?

The InChIKey is XSHHRTQEBNCPHU-XBFCOCLRSA-N. The full InChI is InChI=1S/C18H27N5O5/c1-11(19)15(24)23-14(10-12-6-3-2-4-7-12)16(25)22-13(17(26)27)8-5-9-21-18(20)28/h2-4,6-7,11,13-14H,5,8-10,19H2,1H3,(H,22,25)(H,23,24)(H,26,27)(H3,20,21,28)/t11-,13+,14+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid?

(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid has a molecular weight of 393.44 g/mol, XLogP of -0.92, 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-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid is sourced from PubChem (CID 67130724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).