tert-butyl (2S,3S,5R)-2-[amino(phenyl)methyl]-3-hydroxy-5-[5-(4-oxobutyl)-1H-imidazol-2-yl]-6-phenylhexanoate

C30H39N3O4 — CID 87985098

IUPACtert-butyl (2S,3S,5R)-2-[amino(phenyl)methyl]-3-hydroxy-5-[5-(4-oxobutyl)-1H-imidazol-2-yl]-6-phenylhexanoate
SMILESCC(C)(C)OC(=O)[C@@H](C(N)c1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1ncc(CCCC=O)[nH]1
InChIInChI=1S/C30H39N3O4/c1-30(2,3)37-29(36)26(27(31)22-14-8-5-9-15-22)25(35)19-23(18-21-12-6-4-7-13-21)28-32-20-24(33-28)16-10-11-17-34/h4-9,12-15,17,20,23,25-27,35H,10-11,16,18-19,31H2,1-3H3,(H,32,33)/t23-,25+,26-,27?/m1/s1
InChIKeyWPGMDULZVRKSON-PTLRFMENSA-N
MW505.66 g/mol
LogP4.67
Rot. Bonds13

About tert-butyl (2S,3S,5R)-2-[amino(phenyl)methyl]-3-hydroxy-5-[5-(4-oxobutyl)-1H-imidazol-2-yl]-6-phenylhexanoate

tert-butyl (2S,3S,5R)-2-[amino(phenyl)methyl]-3-hydroxy-5-[5-(4-oxobutyl)-1H-imidazol-2-yl]-6-phenylhexanoate (PubChem CID 87985098) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is tert-butyl (2S,3S,5R)-2-[amino(phenyl)methyl]-3-hydroxy-5-[5-(4-oxobutyl)-1H-imidazol-2-yl]-6-phenylhexanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S,5R)-2-[amino(phenyl)methyl]-3-hydroxy-5-[5-(4-oxobutyl)-1H-imidazol-2-yl]-6-phenylhexanoate
PubChem CID87985098
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Nametert-butyl (2S,3S,5R)-2-[amino(phenyl)methyl]-3-hydroxy-5-[5-(4-oxobutyl)-1H-imidazol-2-yl]-6-phenylhexanoate
SMILESCC(C)(C)OC(=O)[C@@H](C(N)c1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1ncc(CCCC=O)[nH]1
InChIInChI=1S/C30H39N3O4/c1-30(2,3)37-29(36)26(27(31)22-14-8-5-9-15-22)25(35)19-23(18-21-12-6-4-7-13-21)28-32-20-24(33-28)16-10-11-17-34/h4-9,12-15,17,20,23,25-27,35H,10-11,16,18-19,31H2,1-3H3,(H,32,33)/t23-,25+,26-,27?/m1/s1
InChIKeyWPGMDULZVRKSON-PTLRFMENSA-N
XLogP4.67
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate
CID 57083183
tert-butyl N-[(3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate
CID 142847121
tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate
CID 122373667
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate
CID 56929485
tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexan-2-yl]carbamate
CID 11758159
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
3-[2-[(2S,3S,5S)-3-hydroxy-1-phenyl-5-propan-2-ylhept-6-en-2-yl]-1H-imidazol-5-yl]propanamide
CID 70382695
tert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate
CID 57287882
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
CID 21222318

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,5R)-2-[amino(phenyl)methyl]-3-hydroxy-5-[5-(4-oxobutyl)-1H-imidazol-2-yl]-6-phenylhexanoate?
The IUPAC name of tert-butyl (2S,3S,5R)-2-[amino(phenyl)methyl]-3-hydroxy-5-[5-(4-oxobutyl)-1H-imidazol-2-yl]-6-phenylhexanoate (CID 87985098) is tert-butyl (2S,3S,5R)-2-[amino(phenyl)methyl]-3-hydroxy-5-[5-(4-oxobutyl)-1H-imidazol-2-yl]-6-phenylhexanoate.
What is the SMILES notation for tert-butyl (2S,3S,5R)-2-[amino(phenyl)methyl]-3-hydroxy-5-[5-(4-oxobutyl)-1H-imidazol-2-yl]-6-phenylhexanoate?
The canonical SMILES for tert-butyl (2S,3S,5R)-2-[amino(phenyl)methyl]-3-hydroxy-5-[5-(4-oxobutyl)-1H-imidazol-2-yl]-6-phenylhexanoate is CC(C)(C)OC(=O)[C@@H](C(N)c1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1ncc(CCCC=O)[nH]1.
What is the InChIKey of tert-butyl (2S,3S,5R)-2-[amino(phenyl)methyl]-3-hydroxy-5-[5-(4-oxobutyl)-1H-imidazol-2-yl]-6-phenylhexanoate?
The InChIKey is WPGMDULZVRKSON-PTLRFMENSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-30(2,3)37-29(36)26(27(31)22-14-8-5-9-15-22)25(35)19-23(18-21-12-6-4-7-13-21)28-32-20-24(33-28)16-10-11-17-34/h4-9,12-15,17,20,23,25-27,35H,10-11,16,18-19,31H2,1-3H3,(H,32,33)/t23-,25+,26-,27?/m1/s1.
What are the key properties of tert-butyl (2S,3S,5R)-2-[amino(phenyl)methyl]-3-hydroxy-5-[5-(4-oxobutyl)-1H-imidazol-2-yl]-6-phenylhexanoate?
tert-butyl (2S,3S,5R)-2-[amino(phenyl)methyl]-3-hydroxy-5-[5-(4-oxobutyl)-1H-imidazol-2-yl]-6-phenylhexanoate has a molecular weight of 505.66 g/mol, XLogP of 4.67, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,5R)-2-[amino(phenyl)methyl]-3-hydroxy-5-[5-(4-oxobutyl)-1H-imidazol-2-yl]-6-phenylhexanoate is sourced from PubChem (CID 87985098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).