(2R)-2-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-hydroxypropanoic acid

C15H20F2N2O5 — CID 69273987

IUPAC(2R)-2-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-hydroxypropanoic acid
SMILESCC(C)(C)OC(=O)NN(Cc1c(F)cccc1F)[C@H](CO)C(=O)O
InChIInChI=1S/C15H20F2N2O5/c1-15(2,3)24-14(23)18-19(12(8-20)13(21)22)7-9-10(16)5-4-6-11(9)17/h4-6,12,20H,7-8H2,1-3H3,(H,18,23)(H,21,22)/t12-/m1/s1
InChIKeyJOZAJZSAAHOGFU-GFCCVEGCSA-N
MW346.33 g/mol
LogP1.65
Rot. Bonds6

About (2R)-2-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-hydroxypropanoic acid

(2R)-2-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-hydroxypropanoic acid (PubChem CID 69273987) has the molecular formula C15H20F2N2O5 and a molecular weight of 346.33 g/mol. Its IUPAC name is (2R)-2-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-hydroxypropanoic acid
PubChem CID69273987
Molecular FormulaC15H20F2N2O5
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Name(2R)-2-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-hydroxypropanoic acid
SMILESCC(C)(C)OC(=O)NN(Cc1c(F)cccc1F)[C@H](CO)C(=O)O
InChIInChI=1S/C15H20F2N2O5/c1-15(2,3)24-14(23)18-19(12(8-20)13(21)22)7-9-10(16)5-4-6-11(9)17/h4-6,12,20H,7-8H2,1-3H3,(H,18,23)(H,21,22)/t12-/m1/s1
InChIKeyJOZAJZSAAHOGFU-GFCCVEGCSA-N
XLogP1.65
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2,6-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104984956
(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate
CID 117236552
(3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7015491
tert-butyl N-[1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate
CID 122151555
tert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate
CID 125144180
tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-hydroxybutan-2-yl]carbamate
CID 130848205
tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate
CID 122213267
tert-butyl N-[3-[(2,6-difluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 104954072
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenoxy)propanoic acid
CID 170896953
(2R,3S)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176465

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-hydroxypropanoic acid (CID 69273987) is (2R)-2-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-hydroxypropanoic acid is CC(C)(C)OC(=O)NN(Cc1c(F)cccc1F)[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-2-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-hydroxypropanoic acid?
The InChIKey is JOZAJZSAAHOGFU-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20F2N2O5/c1-15(2,3)24-14(23)18-19(12(8-20)13(21)22)7-9-10(16)5-4-6-11(9)17/h4-6,12,20H,7-8H2,1-3H3,(H,18,23)(H,21,22)/t12-/m1/s1.
What are the key properties of (2R)-2-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-hydroxypropanoic acid?
(2R)-2-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-hydroxypropanoic acid has a molecular weight of 346.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 69273987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).