2-[[Benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-5-phenylpentanoic acid

C24H31NO5 — CID 13461866

IUPAC2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-5-phenylpentanoic acid
SMILESCC(C)(C)OC(=O)N(CC1=CC=CC=C1)CC(C(CCC2=CC=CC=C2)O)C(=O)O
InChIInChI=1S/C24H31NO5/c1-24(2,3)30-23(29)25(16-19-12-8-5-9-13-19)17-20(22(27)28)21(26)15-14-18-10-6-4-7-11-18/h4-13,20-21,26H,14-17H2,1-3H3,(H,27,28)
InChIKeyUPEOVUFYQDOQLN-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.80
Rot. Bonds11

About 2-[[Benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-5-phenylpentanoic acid

2-[[Benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-5-phenylpentanoic acid (PubChem CID 13461866) has the molecular formula C24H31NO5 and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-[[Benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-5-phenylpentanoic acid
PubChem CID13461866
Molecular FormulaC24H31NO5
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-5-phenylpentanoic acid
SMILESCC(C)(C)OC(=O)N(CC1=CC=CC=C1)CC(C(CCC2=CC=CC=C2)O)C(=O)O
InChIInChI=1S/C24H31NO5/c1-24(2,3)30-23(29)25(16-19-12-8-5-9-13-19)17-20(22(27)28)21(26)15-14-18-10-6-4-7-11-18/h4-13,20-21,26H,14-17H2,1-3H3,(H,27,28)
InChIKeyUPEOVUFYQDOQLN-UHFFFAOYSA-N
XLogP3.80
TPSA87.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity532

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[Benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-5-phenylpentanoic acid with MolForge

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Related Compounds

[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
CID 44549112
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44550819
[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
CID 44550951
Ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
CID 2899015
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
CID 44550818
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
CID 44550821
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44550822
ethyl (3R,4R)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 12168118
methyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate
CID 146167031
Diethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate
CID 54312647
1-Benzyl-3-[cyclohexyl(hydroxy)methyl]piperidin-2-one
CID 76308777
1-Benzyl-3-(1-hydroxyheptyl)piperidin-2-one
CID 76312467

Frequently Asked Questions

What is the IUPAC name of 2-[[Benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-5-phenylpentanoic acid?
The IUPAC name of 2-[[Benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-5-phenylpentanoic acid (CID 13461866) is 2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-5-phenylpentanoic acid.
What is the SMILES notation for 2-[[Benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-5-phenylpentanoic acid?
The canonical SMILES for 2-[[Benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-5-phenylpentanoic acid is CC(C)(C)OC(=O)N(CC1=CC=CC=C1)CC(C(CCC2=CC=CC=C2)O)C(=O)O.
What is the InChIKey of 2-[[Benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-5-phenylpentanoic acid?
The InChIKey is UPEOVUFYQDOQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-24(2,3)30-23(29)25(16-19-12-8-5-9-13-19)17-20(22(27)28)21(26)15-14-18-10-6-4-7-11-18/h4-13,20-21,26H,14-17H2,1-3H3,(H,27,28).
What are the key properties of 2-[[Benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-5-phenylpentanoic acid?
2-[[Benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-5-phenylpentanoic acid has a molecular weight of 413.50 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[Benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-5-phenylpentanoic acid is sourced from PubChem (CID 13461866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).