benzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate

C25H34N2O4 — CID 123212209

IUPACbenzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate
SMILESCC(C)C(C(=O)OCc1ccccc1)N(C)Cc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H34N2O4/c1-18(2)22(23(28)30-17-19-11-8-7-9-12-19)27(6)16-20-13-10-14-21(15-20)26-24(29)31-25(3,4)5/h7-15,18,22H,16-17H2,1-6H3,(H,26,29)
InChIKeyHVYZFVPZRAIEGY-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.23
Rot. Bonds8

About benzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate

benzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate (PubChem CID 123212209) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is benzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate
PubChem CID123212209
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Namebenzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate
SMILESCC(C)C(C(=O)OCc1ccccc1)N(C)Cc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H34N2O4/c1-18(2)22(23(28)30-17-19-11-8-7-9-12-19)27(6)16-20-13-10-14-21(15-20)26-24(29)31-25(3,4)5/h7-15,18,22H,16-17H2,1-6H3,(H,26,29)
InChIKeyHVYZFVPZRAIEGY-UHFFFAOYSA-N
XLogP5.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
methyl 3-methyl-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]butanoate
CID 101206651
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515356
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
methyl (2S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 67381463
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
(2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 68910910
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 59680880
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119
tert-butyl N-[3-[[[(1R)-1-cyclopropylethyl]amino]methyl]phenyl]carbamate
CID 97307154

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate?
The IUPAC name of benzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate (CID 123212209) is benzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate.
What is the SMILES notation for benzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate?
The canonical SMILES for benzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate is CC(C)C(C(=O)OCc1ccccc1)N(C)Cc1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of benzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate?
The InChIKey is HVYZFVPZRAIEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-18(2)22(23(28)30-17-19-11-8-7-9-12-19)27(6)16-20-13-10-14-21(15-20)26-24(29)31-25(3,4)5/h7-15,18,22H,16-17H2,1-6H3,(H,26,29).
What are the key properties of benzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate?
benzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate has a molecular weight of 426.56 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate is sourced from PubChem (CID 123212209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).