2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid

C20H31NO4 — CID 113235750

IUPAC2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCCN(C(=O)OC(C)(C)C)C(C)(C(=O)O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C20H31NO4/c1-8-21(18(24)25-19(4,5)6)20(7,17(22)23)16-11-9-15(10-12-16)13-14(2)3/h9-12,14H,8,13H2,1-7H3,(H,22,23)
InChIKeyABFHZOXDQHTIJX-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.44
Rot. Bonds6

About 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid

2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 113235750) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID113235750
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCCN(C(=O)OC(C)(C)C)C(C)(C(=O)O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C20H31NO4/c1-8-21(18(24)25-19(4,5)6)20(7,17(22)23)16-11-9-15(10-12-16)13-14(2)3/h9-12,14H,8,13H2,1-7H3,(H,22,23)
InChIKeyABFHZOXDQHTIJX-UHFFFAOYSA-N
XLogP4.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid
CID 2755953
(2S)-2-(((tert-butoxy)carbonyl)amino)-2-phenylacetic acid
CID 11010409
1-Acetyl-2-phenylpyrrolidine-2-carboxylic acid
CID 3809436
1-(1,1-Dimethylethyl) 4-phenyl-1,2-pyrrolidinedicarboxylate
CID 4712506
2-(((Tert-butoxy)carbonyl)amino)-2-phenylacetic acid
CID 571805
2-(4-((((Tert-butoxy)carbonyl)amino)methyl)phenyl)acetic acid
CID 2755983
alpha-(Acetylmethylamino)-benzeneacetic acid
CID 3861124
Boc-N-Me-Phe-OH
CID 7010602
(2S)-2-(((tert-butoxy)carbonyl)amino)-2-(4-fluorophenyl)acetic acid
CID 2734497
2-(4-Boc-piperazinyl)-2-phenylacetic acid
CID 2762217
2-{[(Tert-butoxy)carbonyl](methyl)amino}-3-phenylpropanoic acid
CID 5240609
2-Fluoro-DL-phenylglycine, N-BOC protected
CID 11402952

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid (CID 113235750) is 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid is CCN(C(=O)OC(C)(C)C)C(C)(C(=O)O)c1ccc(CC(C)C)cc1.
What is the InChIKey of 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is ABFHZOXDQHTIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-8-21(18(24)25-19(4,5)6)20(7,17(22)23)16-11-9-15(10-12-16)13-14(2)3/h9-12,14H,8,13H2,1-7H3,(H,22,23).
What are the key properties of 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid?
2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 349.47 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 113235750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).