(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(pyridin-4-ylmethylsulfanyl)propanoic acid

C15H22N2O4S — CID 118172990

IUPAC(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
SMILESCC(C)(C)OC(=O)CN[C@@H](CSCc1ccncc1)C(=O)O
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-13(18)8-17-12(14(19)20)10-22-9-11-4-6-16-7-5-11/h4-7,12,17H,8-10H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyXFIHTVWMYDPWPR-LBPRGKRZSA-N
MW326.42 g/mol
LogP1.70
Rot. Bonds8

About (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(pyridin-4-ylmethylsulfanyl)propanoic acid

(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(pyridin-4-ylmethylsulfanyl)propanoic acid (PubChem CID 118172990) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(pyridin-4-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
PubChem CID118172990
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
SMILESCC(C)(C)OC(=O)CN[C@@H](CSCc1ccncc1)C(=O)O
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-13(18)8-17-12(14(19)20)10-22-9-11-4-6-16-7-5-11/h4-7,12,17H,8-10H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyXFIHTVWMYDPWPR-LBPRGKRZSA-N
XLogP1.70
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(pyridin-4-ylmethylsulfanyl)propanoic acid with MolForge

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Related Compounds

(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639
(2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141077071
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
CID 90892111
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(pyridine-4-carbonyl)pentanedioic acid
CID 91319275
(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid
CID 87606931
tert-butyl N-(3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
CID 22747896
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid
CID 66972690
3-[(3,5-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 105403730
4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 115571935
2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid
CID 91497944
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylbutanoic acid
CID 53444959

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(pyridin-4-ylmethylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(pyridin-4-ylmethylsulfanyl)propanoic acid (CID 118172990) is (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(pyridin-4-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(pyridin-4-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(pyridin-4-ylmethylsulfanyl)propanoic acid is CC(C)(C)OC(=O)CN[C@@H](CSCc1ccncc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(pyridin-4-ylmethylsulfanyl)propanoic acid?
The InChIKey is XFIHTVWMYDPWPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-15(2,3)21-13(18)8-17-12(14(19)20)10-22-9-11-4-6-16-7-5-11/h4-7,12,17H,8-10H2,1-3H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(pyridin-4-ylmethylsulfanyl)propanoic acid?
(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(pyridin-4-ylmethylsulfanyl)propanoic acid has a molecular weight of 326.42 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(pyridin-4-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 118172990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).