methyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate

C25H30N2O4 — CID 54069581

IUPACmethyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
SMILESCOC(=O)C(Cc1cccc(C#N)c1)C(CCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H30N2O4/c1-25(2,3)31-24(29)27-22(14-13-18-9-6-5-7-10-18)21(23(28)30-4)16-19-11-8-12-20(15-19)17-26/h5-12,15,21-22H,13-14,16H2,1-4H3,(H,27,29)
InChIKeyMFLMZFRUKAACTR-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.42
Rot. Bonds8

About methyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate

methyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate (PubChem CID 54069581) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
PubChem CID54069581
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Namemethyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
SMILESCOC(=O)C(Cc1cccc(C#N)c1)C(CCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H30N2O4/c1-25(2,3)31-24(29)27-22(14-13-18-9-6-5-7-10-18)21(23(28)30-4)16-19-11-8-12-20(15-19)17-26/h5-12,15,21-22H,13-14,16H2,1-4H3,(H,27,29)
InChIKeyMFLMZFRUKAACTR-UHFFFAOYSA-N
XLogP4.42
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate with MolForge

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Related Compounds

methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 139813710
(2R,4S,5S)-2-[(3-cyanophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22874291
tert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate
CID 20820529
4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid
CID 134304916
O-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate
CID 142647876
tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
(2S)-3-(3-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178201659
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
The IUPAC name of methyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate (CID 54069581) is methyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate.
What is the SMILES notation for methyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
The canonical SMILES for methyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate is COC(=O)C(Cc1cccc(C#N)c1)C(CCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
The InChIKey is MFLMZFRUKAACTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-25(2,3)31-24(29)27-22(14-13-18-9-6-5-7-10-18)21(23(28)30-4)16-19-11-8-12-20(15-19)17-26/h5-12,15,21-22H,13-14,16H2,1-4H3,(H,27,29).
What are the key properties of methyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
methyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate has a molecular weight of 422.53 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate is sourced from PubChem (CID 54069581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).