tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

About tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18021251) has the molecular formula C27H45N3O5 and a molecular weight of 491.67 g/mol. Its IUPAC name is tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID	18021251
Molecular Formula	C27H45N3O5
Molecular Weight	491.67 g/mol
Exact Mass	491.34
IUPAC Name	tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILES	CCCC(C)NC(=O)C(c1cccc(C)c1O)N(CC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC
InChI	InChI=1S/C27H45N3O5/c1-10-14-19(6)28-24(32)22(20-16-13-15-18(5)23(20)31)30(12-3)25(33)21(17(4)11-2)29-26(34)35-27(7,8)9/h13,15-17,19,21-22,31H,10-12,14H2,1-9H3,(H,28,32)(H,29,34)
InChIKey	XGOGDHZJKHFCLS-UHFFFAOYSA-N
XLogP	4.83
TPSA	107.97 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18021251) is tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cccc(C)c1O)N(CC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC.

What is the InChIKey of tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is XGOGDHZJKHFCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O5/c1-10-14-19(6)28-24(32)22(20-16-13-15-18(5)23(20)31)30(12-3)25(33)21(17(4)11-2)29-26(34)35-27(7,8)9/h13,15-17,19,21-22,31H,10-12,14H2,1-9H3,(H,28,32)(H,29,34).

What are the key properties of tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 491.67 g/mol, XLogP of 4.83, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18021251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).