2-[[(2S)-2-[[(2S)-3-[5-(4-amino-3-methylphenyl)-2-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid

C33H47N5O9 — CID 89099205

About 2-[[(2S)-2-[[(2S)-3-[5-(4-amino-3-methylphenyl)-2-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-3-[5-(4-amino-3-methylphenyl)-2-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid (PubChem CID 89099205) has the molecular formula C33H47N5O9 and a molecular weight of 657.77 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-3-[5-(4-amino-3-methylphenyl)-2-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-3-[5-(4-amino-3-methylphenyl)-2-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid
• PubChem CID: 89099205
• Molecular Formula: C33H47N5O9
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.34
• IUPAC Name: 2-[[(2S)-2-[[(2S)-3-[5-(4-amino-3-methylphenyl)-2-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid
• SMILES: Cc1cc(-c2ccc(O)c(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)NCC(=O)O)c2)ccc1N
• InChI: InChI=1S/C33H47N5O9/c1-19-15-20(10-12-23(19)34)21-11-13-26(39)22(16-21)17-25(38-31(45)47-33(5,6)7)29(43)37-24(28(42)36-18-27(40)41)9-8-14-35-30(44)46-32(2,3)4/h10-13,15-16,24-25,39H,8-9,14,17-18,34H2,1-7H3,(H,35,44)(H,36,42)(H,37,43)(H,38,45)(H,40,41)/t24-,25-/m0/s1
• InChIKey: BEYVRWNIIYXJCM-DQEYMECFSA-N
• XLogP: 3.38
• TPSA: 218.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	3.38
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': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-3-[5-(4-amino-3-methylphenyl)-2-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-3-[5-(4-amino-3-methylphenyl)-2-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid (CID 89099205) is 2-[[(2S)-2-[[(2S)-3-[5-(4-amino-3-methylphenyl)-2-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-3-[5-(4-amino-3-methylphenyl)-2-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-3-[5-(4-amino-3-methylphenyl)-2-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid is Cc1cc(-c2ccc(O)c(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)NCC(=O)O)c2)ccc1N.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-3-[5-(4-amino-3-methylphenyl)-2-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid?

The InChIKey is BEYVRWNIIYXJCM-DQEYMECFSA-N. The full InChI is InChI=1S/C33H47N5O9/c1-19-15-20(10-12-23(19)34)21-11-13-26(39)22(16-21)17-25(38-31(45)47-33(5,6)7)29(43)37-24(28(42)36-18-27(40)41)9-8-14-35-30(44)46-32(2,3)4/h10-13,15-16,24-25,39H,8-9,14,17-18,34H2,1-7H3,(H,35,44)(H,36,42)(H,37,43)(H,38,45)(H,40,41)/t24-,25-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-3-[5-(4-amino-3-methylphenyl)-2-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid?

2-[[(2S)-2-[[(2S)-3-[5-(4-amino-3-methylphenyl)-2-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid has a molecular weight of 657.77 g/mol, XLogP of 3.38, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-3-[5-(4-amino-3-methylphenyl)-2-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid is sourced from PubChem (CID 89099205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).