tert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid

C25H34N2O4 — CID 69360565

IUPACtert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid
SMILESCOc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)CC2
InChIInChI=1S/C25H34N2O4/c1-25(2,3)27(24(29)30)22(14-17-8-6-5-7-9-17)23(28)16-26-21-13-11-18-10-12-19(31-4)15-20(18)21/h5-10,12,15,21-23,26,28H,11,13-14,16H2,1-4H3,(H,29,30)/t21?,22-,23+/m0/s1
InChIKeyIHXOTXCOTTXLFE-ATTQYFOMSA-N
MW426.56 g/mol
LogP4.02
Rot. Bonds8

About tert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid

tert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 69360565) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid
PubChem CID69360565
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Nametert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid
SMILESCOc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)CC2
InChIInChI=1S/C25H34N2O4/c1-25(2,3)27(24(29)30)22(14-17-8-6-5-7-9-17)23(28)16-26-21-13-11-18-10-12-19(31-4)15-20(18)21/h5-10,12,15,21-23,26,28H,11,13-14,16H2,1-4H3,(H,29,30)/t21?,22-,23+/m0/s1
InChIKeyIHXOTXCOTTXLFE-ATTQYFOMSA-N
XLogP4.02
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid (CID 69360565) is tert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid is COc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)CC2.
What is the InChIKey of tert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is IHXOTXCOTTXLFE-ATTQYFOMSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-25(2,3)27(24(29)30)22(14-17-8-6-5-7-9-17)23(28)16-26-21-13-11-18-10-12-19(31-4)15-20(18)21/h5-10,12,15,21-23,26,28H,11,13-14,16H2,1-4H3,(H,29,30)/t21?,22-,23+/m0/s1.
What are the key properties of tert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid?
tert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 426.56 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 69360565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).