3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid

C18H27NO4 — CID 137332837

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid
SMILESCc1cc(C)c(CC(CC(=O)O)NC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C18H27NO4/c1-11-7-12(2)15(13(3)8-11)9-14(10-16(20)21)19-17(22)23-18(4,5)6/h7-8,14H,9-10H2,1-6H3,(H,19,22)(H,20,21)
InChIKeyWKBDGJNQXAHTKJ-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.52
Rot. Bonds5

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid (PubChem CID 137332837) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid
PubChem CID137332837
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid
SMILESCc1cc(C)c(CC(CC(=O)O)NC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C18H27NO4/c1-11-7-12(2)15(13(3)8-11)9-14(10-16(20)21)19-17(22)23-18(4,5)6/h7-8,14H,9-10H2,1-6H3,(H,19,22)(H,20,21)
InChIKeyWKBDGJNQXAHTKJ-UHFFFAOYSA-N
XLogP3.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332843
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid
CID 154019269
(3S)-4-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761655
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoic acid
CID 7021578
(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761567
4-(2,5-dibromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332896
(3R)-5-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 131637281
(3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118280254
4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 58631279
4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 22147665
(3S)-4-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761563

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid (CID 137332837) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid is Cc1cc(C)c(CC(CC(=O)O)NC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid?
The InChIKey is WKBDGJNQXAHTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-11-7-12(2)15(13(3)8-11)9-14(10-16(20)21)19-17(22)23-18(4,5)6/h7-8,14H,9-10H2,1-6H3,(H,19,22)(H,20,21).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid is sourced from PubChem (CID 137332837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).