methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C18H27NO4 — CID 155572646

IUPACmethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCCC(CC(=O)OC)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-6-15(12-16(20)22-5)19(17(21)23-18(2,3)4)13-14-10-8-7-9-11-14/h7-11,15H,6,12-13H2,1-5H3
InChIKeyPJMGCBBVCLVAHS-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.77
Rot. Bonds6

About methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 155572646) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
PubChem CID155572646
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namemethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCCC(CC(=O)OC)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-6-15(12-16(20)22-5)19(17(21)23-18(2,3)4)13-14-10-8-7-9-11-14/h7-11,15H,6,12-13H2,1-5H3
InChIKeyPJMGCBBVCLVAHS-UHFFFAOYSA-N
XLogP3.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
CID 15433160
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate
CID 71317665
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate
CID 68597231
methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate
CID 11089834
tert-butyl N-(1-methoxybutan-2-yl)-N-[[3-(2-oxoethyl)phenyl]methyl]carbamate
CID 87293410
tert-butyl N-benzyl-N-[phenyl(trimethylstannyl)methyl]carbamate
CID 177468393
methyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate
CID 44668557
tert-butyl N-benzyl-N-[(2S,3S)-1-(furan-2-yl)-2-hydroxy-1-oxopentan-3-yl]carbamate
CID 132530497
tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The IUPAC name of methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 155572646) is methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.
What is the SMILES notation for methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The canonical SMILES for methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is CCC(CC(=O)OC)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The InChIKey is PJMGCBBVCLVAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-6-15(12-16(20)22-5)19(17(21)23-18(2,3)4)13-14-10-8-7-9-11-14/h7-11,15H,6,12-13H2,1-5H3.
What are the key properties of methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 321.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 155572646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).