tert-butyl (2S)-2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C34H40N2O7 — CID 70060151

IUPACtert-butyl (2S)-2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCC(C)C[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H40N2O7/c1-22(2)17-27(35-31(37)25-13-16-29-30(19-25)42-21-41-29)32(38)36-28(33(39)43-34(3,4)5)18-23-11-14-26(15-12-23)40-20-24-9-7-6-8-10-24/h6-16,19,22,27-28H,17-18,20-21H2,1-5H3,(H,35,37)(H,36,38)/t27-,28-/m0/s1
InChIKeyFJFJICPTRVJHRE-NSOVKSMOSA-N
MW588.70 g/mol
LogP5.21
Rot. Bonds12

About tert-butyl (2S)-2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

tert-butyl (2S)-2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 70060151) has the molecular formula C34H40N2O7 and a molecular weight of 588.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID70060151
Molecular FormulaC34H40N2O7
Molecular Weight588.70 g/mol
Exact Mass588.28
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCC(C)C[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H40N2O7/c1-22(2)17-27(35-31(37)25-13-16-29-30(19-25)42-21-41-29)32(38)36-28(33(39)43-34(3,4)5)18-23-11-14-26(15-12-23)40-20-24-9-7-6-8-10-24/h6-16,19,22,27-28H,17-18,20-21H2,1-5H3,(H,35,37)(H,36,38)/t27-,28-/m0/s1
InChIKeyFJFJICPTRVJHRE-NSOVKSMOSA-N
XLogP5.21
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2R)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57119633
tert-butyl 2-[[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058845
tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57152503
tert-butyl 2-[[2-(benzylcarbamoylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058969
tert-butyl 2-[[4-methyl-2-(quinoxaline-2-carbonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058884
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 10231726
tert-butyl (2S)-2-[[(2S)-2-[(2,6-dimethylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 10167313
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3119488
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 10167723
benzyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoate
CID 139553937
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-nitrophenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 10304245

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 70060151) is tert-butyl (2S)-2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is CC(C)C[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is FJFJICPTRVJHRE-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H40N2O7/c1-22(2)17-27(35-31(37)25-13-16-29-30(19-25)42-21-41-29)32(38)36-28(33(39)43-34(3,4)5)18-23-11-14-26(15-12-23)40-20-24-9-7-6-8-10-24/h6-16,19,22,27-28H,17-18,20-21H2,1-5H3,(H,35,37)(H,36,38)/t27-,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
tert-butyl (2S)-2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 588.70 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 70060151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).