2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid

C19H23NO5S — CID 170881667

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cccc(OCc2cccs2)c1)C(=O)O
InChIInChI=1S/C19H23NO5S/c1-19(2,3)25-18(23)20-16(17(21)22)11-13-6-4-7-14(10-13)24-12-15-8-5-9-26-15/h4-10,16H,11-12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyWNBCWUFFGKXUMM-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.85
Rot. Bonds7

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid (PubChem CID 170881667) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid
PubChem CID170881667
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cccc(OCc2cccs2)c1)C(=O)O
InChIInChI=1S/C19H23NO5S/c1-19(2,3)25-18(23)20-16(17(21)22)11-13-6-4-7-14(10-13)24-12-15-8-5-9-26-15/h4-10,16H,11-12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyWNBCWUFFGKXUMM-UHFFFAOYSA-N
XLogP3.85
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 154815446
3-[3-(cyclopropylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881542
3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174209255
(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71108914
3-[3-(2-ethoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54846456
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
3-(3-butan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54846455
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]propanoic acid
CID 118250076
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
(2S)-3-[3-(4-hydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815456
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
(2S)-3-[3-(3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815442

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid (CID 170881667) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cccc(OCc2cccs2)c1)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid?
The InChIKey is WNBCWUFFGKXUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-19(2,3)25-18(23)20-16(17(21)22)11-13-6-4-7-14(10-13)24-12-15-8-5-9-26-15/h4-10,16H,11-12H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid has a molecular weight of 377.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 170881667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).