4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid

C21H31ClN2O6 — CID 175390800

IUPAC4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid
SMILESCC(CCc1cccc(OCC(CCC(N)=O)NC(=O)OC(C)(C)C)c1Cl)C(=O)O
InChIInChI=1S/C21H31ClN2O6/c1-13(19(26)27)8-9-14-6-5-7-16(18(14)22)29-12-15(10-11-17(23)25)24-20(28)30-21(2,3)4/h5-7,13,15H,8-12H2,1-4H3,(H2,23,25)(H,24,28)(H,26,27)
InChIKeyWCVOZCZIUVVFFA-UHFFFAOYSA-N
MW442.94 g/mol
LogP3.53
Rot. Bonds11

About 4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid

4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid (PubChem CID 175390800) has the molecular formula C21H31ClN2O6 and a molecular weight of 442.94 g/mol. Its IUPAC name is 4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid
PubChem CID175390800
Molecular FormulaC21H31ClN2O6
Molecular Weight442.94 g/mol
Exact Mass442.19
IUPAC Name4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid
SMILESCC(CCc1cccc(OCC(CCC(N)=O)NC(=O)OC(C)(C)C)c1Cl)C(=O)O
InChIInChI=1S/C21H31ClN2O6/c1-13(19(26)27)8-9-14-6-5-7-16(18(14)22)29-12-15(10-11-17(23)25)24-20(28)30-21(2,3)4/h5-7,13,15H,8-12H2,1-4H3,(H2,23,25)(H,24,28)(H,26,27)
InChIKeyWCVOZCZIUVVFFA-UHFFFAOYSA-N
XLogP3.53
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid with MolForge

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Related Compounds

3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate
CID 166748027
tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate
CID 166748072
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
tert-butyl N-(5-amino-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120
4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66996981
tert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate
CID 155707526
tert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate
CID 156858830
methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate
CID 167550365
3-(2-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118862711
tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate
CID 166747998
methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate
CID 166012938
tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamate
CID 155189536

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid?
The IUPAC name of 4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid (CID 175390800) is 4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid?
The canonical SMILES for 4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid is CC(CCc1cccc(OCC(CCC(N)=O)NC(=O)OC(C)(C)C)c1Cl)C(=O)O.
What is the InChIKey of 4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid?
The InChIKey is WCVOZCZIUVVFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O6/c1-13(19(26)27)8-9-14-6-5-7-16(18(14)22)29-12-15(10-11-17(23)25)24-20(28)30-21(2,3)4/h5-7,13,15H,8-12H2,1-4H3,(H2,23,25)(H,24,28)(H,26,27).
What are the key properties of 4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid?
4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid has a molecular weight of 442.94 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid is sourced from PubChem (CID 175390800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).