tert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate

C23H32N2O3 — CID 57287882

IUPACtert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate
SMILESCc1ccc(C(N)C(N)C(O)C(Cc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H32N2O3/c1-15-10-12-17(13-11-15)19(24)20(25)21(26)18(22(27)28-23(2,3)4)14-16-8-6-5-7-9-16/h5-13,18-21,26H,14,24-25H2,1-4H3
InChIKeyTZPIYIAMBXWZJD-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.88
Rot. Bonds7

About tert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate

tert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate (PubChem CID 57287882) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate
PubChem CID57287882
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Nametert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate
SMILESCc1ccc(C(N)C(N)C(O)C(Cc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H32N2O3/c1-15-10-12-17(13-11-15)19(24)20(25)21(26)18(22(27)28-23(2,3)4)14-16-8-6-5-7-9-16/h5-13,18-21,26H,14,24-25H2,1-4H3
InChIKeyTZPIYIAMBXWZJD-UHFFFAOYSA-N
XLogP2.88
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
CID 21222318
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777
4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate
CID 70084320
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 118499272
tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate
CID 70002364
(4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 70057588
(2R)-2-amino-3-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 118878667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate?
The IUPAC name of tert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate (CID 57287882) is tert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate.
What is the SMILES notation for tert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate?
The canonical SMILES for tert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate is Cc1ccc(C(N)C(N)C(O)C(Cc2ccccc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate?
The InChIKey is TZPIYIAMBXWZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-15-10-12-17(13-11-15)19(24)20(25)21(26)18(22(27)28-23(2,3)4)14-16-8-6-5-7-9-16/h5-13,18-21,26H,14,24-25H2,1-4H3.
What are the key properties of tert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate?
tert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate has a molecular weight of 384.52 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate is sourced from PubChem (CID 57287882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).