[4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid

C28H31N3O5 — CID 66658222

IUPAC[4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1ccc(NC(=O)C(O)C(NC(=O)c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C28H31N3O5/c1-28(2,3)31(27(35)36)18-19-14-16-22(17-15-19)29-26(34)24(32)23(20-10-6-4-7-11-20)30-25(33)21-12-8-5-9-13-21/h4-17,23-24,32H,18H2,1-3H3,(H,29,34)(H,30,33)(H,35,36)
InChIKeyLSUOASINRXUYNA-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.44
Rot. Bonds8

About [4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid

[4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid (PubChem CID 66658222) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is [4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid
PubChem CID66658222
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name[4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1ccc(NC(=O)C(O)C(NC(=O)c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C28H31N3O5/c1-28(2,3)31(27(35)36)18-19-14-16-22(17-15-19)29-26(34)24(32)23(20-10-6-4-7-11-20)30-25(33)21-12-8-5-9-13-21/h4-17,23-24,32H,18H2,1-3H3,(H,29,34)(H,30,33)(H,35,36)
InChIKeyLSUOASINRXUYNA-UHFFFAOYSA-N
XLogP4.44
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid with MolForge

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Related Compounds

tert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic acid
CID 68917299
N-(2-hydroxy-3-oxo-1-phenylbutyl)benzamide
CID 71218694
N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide
CID 24797842
N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide
CID 24798295
3-benzamido-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 175045736
N-(2-anilino-2-oxo-1-phenylethyl)-4-(diethylaminomethyl)benzamide
CID 55779074
(2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanethioic S-acid
CID 18660976
N-[(1S,2R)-2-hydroxy-1-phenylpropyl]benzamide
CID 6934600
benzyl (2R)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 102178448
N-(2-diphenylphosphoryl-3-hydroxy-4,4-dimethyl-1-phenylpentyl)benzamide
CID 11124080
N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid
CID 24798294
ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate
CID 163362379

Frequently Asked Questions

What is the IUPAC name of [4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid?
The IUPAC name of [4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid (CID 66658222) is [4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid.
What is the SMILES notation for [4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid?
The canonical SMILES for [4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid is CC(C)(C)N(Cc1ccc(NC(=O)C(O)C(NC(=O)c2ccccc2)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of [4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid?
The InChIKey is LSUOASINRXUYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-28(2,3)31(27(35)36)18-19-14-16-22(17-15-19)29-26(34)24(32)23(20-10-6-4-7-11-20)30-25(33)21-12-8-5-9-13-21/h4-17,23-24,32H,18H2,1-3H3,(H,29,34)(H,30,33)(H,35,36).
What are the key properties of [4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid?
[4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid has a molecular weight of 489.57 g/mol, XLogP of 4.44, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 66658222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).