2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid

C15H21NO4S — CID 71243392

IUPAC2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(Cc1ccc(S)cc1)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)16(4)12(13(17)18)9-10-5-7-11(21)8-6-10/h5-8,12,21H,9H2,1-4H3,(H,17,18)
InChIKeyFKWIZRGOYSSMAK-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.84
Rot. Bonds4

About 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid

2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid (PubChem CID 71243392) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid
PubChem CID71243392
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(Cc1ccc(S)cc1)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)16(4)12(13(17)18)9-10-5-7-11(21)8-6-10/h5-8,12,21H,9H2,1-4H3,(H,17,18)
InChIKeyFKWIZRGOYSSMAK-UHFFFAOYSA-N
XLogP2.84
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 137360249
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 22327028
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
3-(4-ethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 163151307
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
(2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 160621440
(2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 11112614
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 69352582
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid
CID 138741230
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid?
The IUPAC name of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid (CID 71243392) is 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid?
The canonical SMILES for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid is CN(C(=O)OC(C)(C)C)C(Cc1ccc(S)cc1)C(=O)O.
What is the InChIKey of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid?
The InChIKey is FKWIZRGOYSSMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)16(4)12(13(17)18)9-10-5-7-11(21)8-6-10/h5-8,12,21H,9H2,1-4H3,(H,17,18).
What are the key properties of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid?
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid is sourced from PubChem (CID 71243392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).