(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid

C30H37N3O9 — CID 165116982

About (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid

(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid (PubChem CID 165116982) has the molecular formula C30H37N3O9 and a molecular weight of 583.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
• PubChem CID: 165116982
• Molecular Formula: C30H37N3O9
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.25
• IUPAC Name: (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
• InChI: InChI=1S/C30H37N3O9/c1-29(2,3)41-27(39)32-20(13-17-11-12-23(34)24(35)14-17)25(36)31-21(26(37)38)15-18-16-33(28(40)42-30(4,5)6)22-10-8-7-9-19(18)22/h7-12,14,16,20-21,34-35H,13,15H2,1-6H3,(H,31,36)(H,32,39)(H,37,38)/t20-,21-/m0/s1
• InChIKey: LLDOTNFWPAIWGD-SFTDATJTSA-N
• XLogP: 4.08
• TPSA: 176.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid (CID 165116982) is (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?

The InChIKey is LLDOTNFWPAIWGD-SFTDATJTSA-N. The full InChI is InChI=1S/C30H37N3O9/c1-29(2,3)41-27(39)32-20(13-17-11-12-23(34)24(35)14-17)25(36)31-21(26(37)38)15-18-16-33(28(40)42-30(4,5)6)22-10-8-7-9-19(18)22/h7-12,14,16,20-21,34-35H,13,15H2,1-6H3,(H,31,36)(H,32,39)(H,37,38)/t20-,21-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?

(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid has a molecular weight of 583.64 g/mol, XLogP of 4.08, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 165116982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).