(2S)-2-[5-(acetyloxymethyl)-2-[[(2R)-5-(carbamoylamino)-2-[[(2R)-1-hydroxy-3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenoxy]propanoic acid

C24H39N5O8 — CID 178048139

About (2S)-2-[5-(acetyloxymethyl)-2-[[(2R)-5-(carbamoylamino)-2-[[(2R)-1-hydroxy-3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenoxy]propanoic acid

(2S)-2-[5-(acetyloxymethyl)-2-[[(2R)-5-(carbamoylamino)-2-[[(2R)-1-hydroxy-3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenoxy]propanoic acid (PubChem CID 178048139) has the molecular formula C24H39N5O8 and a molecular weight of 525.60 g/mol. Its IUPAC name is (2S)-2-[5-(acetyloxymethyl)-2-[[(2R)-5-(carbamoylamino)-2-[[(2R)-1-hydroxy-3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-(acetyloxymethyl)-2-[[(2R)-5-(carbamoylamino)-2-[[(2R)-1-hydroxy-3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenoxy]propanoic acid
• PubChem CID: 178048139
• Molecular Formula: C24H39N5O8
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.28
• IUPAC Name: (2S)-2-[5-(acetyloxymethyl)-2-[[(2R)-5-(carbamoylamino)-2-[[(2R)-1-hydroxy-3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenoxy]propanoic acid
• SMILES: CN[C@H](C(C)C)C(O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(C)=O)cc1O[C@@H](C)C(=O)O
• InChI: InChI=1S/C24H39N5O8/c1-13(2)20(26-5)22(32)29-18(7-6-10-27-24(25)35)21(31)28-17-9-8-16(12-36-15(4)30)11-19(17)37-14(3)23(33)34/h8-9,11,13-14,18,20,22,26,29,32H,6-7,10,12H2,1-5H3,(H,28,31)(H,33,34)(H3,25,27,35)/t14-,18+,20+,22?/m0/s1
• InChIKey: UCMXUGGWJPTMES-YUNBXNTBSA-N
• XLogP: 0.51
• TPSA: 201.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(acetyloxymethyl)-2-[[(2R)-5-(carbamoylamino)-2-[[(2R)-1-hydroxy-3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[5-(acetyloxymethyl)-2-[[(2R)-5-(carbamoylamino)-2-[[(2R)-1-hydroxy-3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenoxy]propanoic acid (CID 178048139) is (2S)-2-[5-(acetyloxymethyl)-2-[[(2R)-5-(carbamoylamino)-2-[[(2R)-1-hydroxy-3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[5-(acetyloxymethyl)-2-[[(2R)-5-(carbamoylamino)-2-[[(2R)-1-hydroxy-3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[5-(acetyloxymethyl)-2-[[(2R)-5-(carbamoylamino)-2-[[(2R)-1-hydroxy-3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenoxy]propanoic acid is CN[C@H](C(C)C)C(O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(C)=O)cc1O[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[5-(acetyloxymethyl)-2-[[(2R)-5-(carbamoylamino)-2-[[(2R)-1-hydroxy-3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenoxy]propanoic acid?

The InChIKey is UCMXUGGWJPTMES-YUNBXNTBSA-N. The full InChI is InChI=1S/C24H39N5O8/c1-13(2)20(26-5)22(32)29-18(7-6-10-27-24(25)35)21(31)28-17-9-8-16(12-36-15(4)30)11-19(17)37-14(3)23(33)34/h8-9,11,13-14,18,20,22,26,29,32H,6-7,10,12H2,1-5H3,(H,28,31)(H,33,34)(H3,25,27,35)/t14-,18+,20+,22?/m0/s1.

What are the key properties of (2S)-2-[5-(acetyloxymethyl)-2-[[(2R)-5-(carbamoylamino)-2-[[(2R)-1-hydroxy-3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenoxy]propanoic acid?

(2S)-2-[5-(acetyloxymethyl)-2-[[(2R)-5-(carbamoylamino)-2-[[(2R)-1-hydroxy-3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenoxy]propanoic acid has a molecular weight of 525.60 g/mol, XLogP of 0.51, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-(acetyloxymethyl)-2-[[(2R)-5-(carbamoylamino)-2-[[(2R)-1-hydroxy-3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenoxy]propanoic acid is sourced from PubChem (CID 178048139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).