tert-butyl (2S)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-4-methylpentanoate

C22H32N2O5 — CID 75380920

IUPACtert-butyl (2S)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)COc1cccc(NC(=O)C2CC2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O5/c1-14(2)11-18(21(27)29-22(3,4)5)24-19(25)13-28-17-8-6-7-16(12-17)23-20(26)15-9-10-15/h6-8,12,14-15,18H,9-11,13H2,1-5H3,(H,23,26)(H,24,25)/t18-/m0/s1
InChIKeyDAVGYCPARRJPAE-SFHVURJKSA-N
MW404.51 g/mol
LogP3.29
Rot. Bonds9

About tert-butyl (2S)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-4-methylpentanoate

tert-butyl (2S)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-4-methylpentanoate (PubChem CID 75380920) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-4-methylpentanoate
PubChem CID75380920
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nametert-butyl (2S)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)COc1cccc(NC(=O)C2CC2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O5/c1-14(2)11-18(21(27)29-22(3,4)5)24-19(25)13-28-17-8-6-7-16(12-17)23-20(26)15-9-10-15/h6-8,12,14-15,18H,9-11,13H2,1-5H3,(H,23,26)(H,24,25)/t18-/m0/s1
InChIKeyDAVGYCPARRJPAE-SFHVURJKSA-N
XLogP3.29
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

N-[4-[1-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55618064
N-[3-[2-(3-aminobutylamino)-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 119498857
(E)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]hex-4-enoic acid
CID 120692841
3-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-2,2-dimethylpropanoic acid
CID 119249671
methyl 2-[3-(cyclopropanecarbonylamino)phenoxy]acetate
CID 47170141
4-amino-N-[3-(2-amino-2-oxoethoxy)phenyl]cyclohexane-1-carboxamide
CID 60849251
N-[3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropanecarboxamide
CID 109416121
N-[3-[2-[1-(4-methoxyphenyl)propylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 55616234
N-[3-[2-[4-(methylcarbamoylamino)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 46545768
N-[3-[2-[(3-methyl-2-phenylbutyl)amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 46433039
N-[3-[2-(2,2-diphenylethylamino)-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 55616709
N-[3-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 46546603

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-4-methylpentanoate (CID 75380920) is tert-butyl (2S)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)COc1cccc(NC(=O)C2CC2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-4-methylpentanoate?
The InChIKey is DAVGYCPARRJPAE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-14(2)11-18(21(27)29-22(3,4)5)24-19(25)13-28-17-8-6-7-16(12-17)23-20(26)15-9-10-15/h6-8,12,14-15,18H,9-11,13H2,1-5H3,(H,23,26)(H,24,25)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-4-methylpentanoate?
tert-butyl (2S)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-4-methylpentanoate has a molecular weight of 404.51 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 75380920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).