4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid

C21H31NO6 — CID 126510966

IUPAC4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1C[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO6/c1-13-8-9-14(18(24)25)10-15(13)11-16(12-17(23)27-20(2,3)4)22-19(26)28-21(5,6)7/h8-10,16H,11-12H2,1-7H3,(H,22,26)(H,24,25)/t16-/m0/s1
InChIKeyAAVAAAZUSNWOCH-INIZCTEOSA-N
MW393.48 g/mol
LogP3.86
Rot. Bonds6

About 4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid

4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid (PubChem CID 126510966) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is 4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid
PubChem CID126510966
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1C[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO6/c1-13-8-9-14(18(24)25)10-15(13)11-16(12-17(23)27-20(2,3)4)22-19(26)28-21(5,6)7/h8-10,16H,11-12H2,1-7H3,(H,22,26)(H,24,25)/t16-/m0/s1
InChIKeyAAVAAAZUSNWOCH-INIZCTEOSA-N
XLogP3.86
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175096191
methyl (3S)-4-(5-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118276553
tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770792
(3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511068
tert-butyl (3S)-4-[5-(3-carbamoyloxy-1,5-dichloropentan-3-yl)-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175092877
(3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511011
(3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511086
tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770816
(3R)-5-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 131637281
butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 150129045
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid
CID 137332837

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid?
The IUPAC name of 4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid (CID 126510966) is 4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid is Cc1ccc(C(=O)O)cc1C[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid?
The InChIKey is AAVAAAZUSNWOCH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31NO6/c1-13-8-9-14(18(24)25)10-15(13)11-16(12-17(23)27-20(2,3)4)22-19(26)28-21(5,6)7/h8-10,16H,11-12H2,1-7H3,(H,22,26)(H,24,25)/t16-/m0/s1.
What are the key properties of 4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid?
4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid has a molecular weight of 393.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid is sourced from PubChem (CID 126510966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).