tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate

C30H47NO6 — CID 158574523

IUPACtert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate
SMILESCC(C)C(C(=O)CCCCCCC(=O)c1ccccc1)N(C(=O)C(CO)CC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C30H47NO6/c1-21(2)28(26(34)18-14-9-8-13-17-25(33)23-15-11-10-12-16-23)31(22(3)4)29(36)24(20-32)19-27(35)37-30(5,6)7/h10-12,15-16,21-22,24,28,32H,8-9,13-14,17-20H2,1-7H3
InChIKeyKMXOJTAIYMQDPI-UHFFFAOYSA-N
MW517.71 g/mol
LogP5.38
Rot. Bonds16

About tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate

tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate (PubChem CID 158574523) has the molecular formula C30H47NO6 and a molecular weight of 517.71 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate
PubChem CID158574523
Molecular FormulaC30H47NO6
Molecular Weight517.71 g/mol
Exact Mass517.34
IUPAC Nametert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate
SMILESCC(C)C(C(=O)CCCCCCC(=O)c1ccccc1)N(C(=O)C(CO)CC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C30H47NO6/c1-21(2)28(26(34)18-14-9-8-13-17-25(33)23-15-11-10-12-16-23)31(22(3)4)29(36)24(20-32)19-27(35)37-30(5,6)7/h10-12,15-16,21-22,24,28,32H,8-9,13-14,17-20H2,1-7H3
InChIKeyKMXOJTAIYMQDPI-UHFFFAOYSA-N
XLogP5.38
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate (CID 158574523) is tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate is CC(C)C(C(=O)CCCCCCC(=O)c1ccccc1)N(C(=O)C(CO)CC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate?
The InChIKey is KMXOJTAIYMQDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO6/c1-21(2)28(26(34)18-14-9-8-13-17-25(33)23-15-11-10-12-16-23)31(22(3)4)29(36)24(20-32)19-27(35)37-30(5,6)7/h10-12,15-16,21-22,24,28,32H,8-9,13-14,17-20H2,1-7H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate?
tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate has a molecular weight of 517.71 g/mol, XLogP of 5.38, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate is sourced from PubChem (CID 158574523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).