[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid

C27H38N4O5 — CID 57063701

About [(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid

[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid (PubChem CID 57063701) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is [(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid
• PubChem CID: 57063701
• Molecular Formula: C27H38N4O5
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.28
• IUPAC Name: [(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid
• SMILES: Cc1cc(O)cc(C)c1C[C@@H](C(=O)NCCNC(=O)[C@@H](N)Cc1ccccc1)N(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C27H38N4O5/c1-17-13-20(32)14-18(2)21(17)16-23(31(26(35)36)27(3,4)5)25(34)30-12-11-29-24(33)22(28)15-19-9-7-6-8-10-19/h6-10,13-14,22-23,32H,11-12,15-16,28H2,1-5H3,(H,29,33)(H,30,34)(H,35,36)/t22-,23-/m0/s1
• InChIKey: SWPZHZWUYWNWRT-GOTSBHOMSA-N
• XLogP: 2.50
• TPSA: 144.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	5
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)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid?

The IUPAC name of [(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid (CID 57063701) is [(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid.

What is the SMILES notation for [(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid?

The canonical SMILES for [(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid is Cc1cc(O)cc(C)c1C[C@@H](C(=O)NCCNC(=O)[C@@H](N)Cc1ccccc1)N(C(=O)O)C(C)(C)C.

What is the InChIKey of [(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid?

The InChIKey is SWPZHZWUYWNWRT-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-17-13-20(32)14-18(2)21(17)16-23(31(26(35)36)27(3,4)5)25(34)30-12-11-29-24(33)22(28)15-19-9-7-6-8-10-19/h6-10,13-14,22-23,32H,11-12,15-16,28H2,1-5H3,(H,29,33)(H,30,34)(H,35,36)/t22-,23-/m0/s1.

What are the key properties of [(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid?

[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid has a molecular weight of 498.62 g/mol, XLogP of 2.50, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 57063701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).