benzyl N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C28H41N3O4 — CID 513643

IUPACbenzyl N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C28H41N3O4/c1-21(2)16-17-31(26(33)30-28(3,4)5)19-25(32)24(18-22-12-8-6-9-13-22)29-27(34)35-20-23-14-10-7-11-15-23/h6-15,21,24-25,32H,16-20H2,1-5H3,(H,29,34)(H,30,33)/t24-,25+/m0/s1
InChIKeyTWUJJGMKHRAKTB-LOSJGSFVSA-N
MW483.65 g/mol
LogP4.74
Rot. Bonds11

About benzyl N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

benzyl N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 513643) has the molecular formula C28H41N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID513643
Molecular FormulaC28H41N3O4
Molecular Weight483.65 g/mol
Exact Mass483.31
IUPAC Namebenzyl N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C28H41N3O4/c1-21(2)16-17-31(26(33)30-28(3,4)5)19-25(32)24(18-22-12-8-6-9-13-22)29-27(34)35-20-23-14-10-7-11-15-23/h6-15,21,24-25,32H,16-20H2,1-5H3,(H,29,34)(H,30,33)/t24-,25+/m0/s1
InChIKeyTWUJJGMKHRAKTB-LOSJGSFVSA-N
XLogP4.74
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 513643) is benzyl N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of benzyl N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is TWUJJGMKHRAKTB-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H41N3O4/c1-21(2)16-17-31(26(33)30-28(3,4)5)19-25(32)24(18-22-12-8-6-9-13-22)29-27(34)35-20-23-14-10-7-11-15-23/h6-15,21,24-25,32H,16-20H2,1-5H3,(H,29,34)(H,30,33)/t24-,25+/m0/s1.
What are the key properties of benzyl N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
benzyl N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 483.65 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 513643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).