[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;tert-butyl N-[(2S)-1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]carbamate

C36H52N4O12 — CID 159323456

About [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;tert-butyl N-[(2S)-1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]carbamate

[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;tert-butyl N-[(2S)-1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 159323456) has the molecular formula C36H52N4O12 and a molecular weight of 732.83 g/mol. Its IUPAC name is [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;tert-butyl N-[(2S)-1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;tert-butyl N-[(2S)-1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 159323456
• Molecular Formula: C36H52N4O12
• Molecular Weight: 732.83 g/mol
• Exact Mass: 732.36
• IUPAC Name: [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;tert-butyl N-[(2S)-1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(N)=O.CC(C)C(=O)Oc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(N)=O)cc1OC(=O)C(C)C
• InChI: InChI=1S/C22H32N2O7.C14H20N2O5/c1-12(2)19(26)29-16-9-8-14(11-17(16)30-20(27)13(3)4)10-15(18(23)25)24-21(28)31-22(5,6)7;1-14(2,3)21-13(20)16-9(12(15)19)6-8-4-5-10(17)11(18)7-8/h8-9,11-13,15H,10H2,1-7H3,(H2,23,25)(H,24,28);4-5,7,9,17-18H,6H2,1-3H3,(H2,15,19)(H,16,20)/t15-;9-/m00/s1
• InChIKey: LEBFOVKAHGWWFV-HLOUFPEHSA-N
• XLogP: 3.75
• TPSA: 255.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.83
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;tert-butyl N-[(2S)-1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;tert-butyl N-[(2S)-1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 159323456) is [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;tert-butyl N-[(2S)-1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;tert-butyl N-[(2S)-1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;tert-butyl N-[(2S)-1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(N)=O.CC(C)C(=O)Oc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(N)=O)cc1OC(=O)C(C)C.

What is the InChIKey of [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;tert-butyl N-[(2S)-1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is LEBFOVKAHGWWFV-HLOUFPEHSA-N. The full InChI is InChI=1S/C22H32N2O7.C14H20N2O5/c1-12(2)19(26)29-16-9-8-14(11-17(16)30-20(27)13(3)4)10-15(18(23)25)24-21(28)31-22(5,6)7;1-14(2,3)21-13(20)16-9(12(15)19)6-8-4-5-10(17)11(18)7-8/h8-9,11-13,15H,10H2,1-7H3,(H2,23,25)(H,24,28);4-5,7,9,17-18H,6H2,1-3H3,(H2,15,19)(H,16,20)/t15-;9-/m00/s1.

What are the key properties of [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;tert-butyl N-[(2S)-1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]carbamate?

[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;tert-butyl N-[(2S)-1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 732.83 g/mol, XLogP of 3.75, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;tert-butyl N-[(2S)-1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 159323456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).