(2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid

C14H17F2NO4 — CID 140655247

IUPAC(2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO4/c1-8(12(18)19)17(13(20)21-14(2,3)4)9-5-6-10(15)11(16)7-9/h5-8H,1-4H3,(H,18,19)/t8-/m0/s1
InChIKeyDJQQIGHNEOJYHH-QMMMGPOBSA-N
MW301.29 g/mol
LogP3.18
Rot. Bonds3

About (2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid

(2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid (PubChem CID 140655247) has the molecular formula C14H17F2NO4 and a molecular weight of 301.29 g/mol. Its IUPAC name is (2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
PubChem CID140655247
Molecular FormulaC14H17F2NO4
Molecular Weight301.29 g/mol
Exact Mass301.11
IUPAC Name(2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO4/c1-8(12(18)19)17(13(20)21-14(2,3)4)9-5-6-10(15)11(16)7-9/h5-8H,1-4H3,(H,18,19)/t8-/m0/s1
InChIKeyDJQQIGHNEOJYHH-QMMMGPOBSA-N
XLogP3.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 24820151
(2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 151402954
tert-butyl N-[1-(3,4-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788322
(2R)-2-(N-benzoyl-4-chloro-3-fluoroanilino)propanoic acid
CID 100924231
2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoic acid
CID 23450228
tert-butyl 2-(N-ethyl-3,4-difluoroanilino)acetate
CID 56525385
2-[cyclopenten-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 57367842
tert-butyl N-(4-fluorophenyl)-N-(1-oxopropan-2-yl)carbamate
CID 87606141
(2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 121472653
2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid
CID 88771555
(2R)-2-(N-[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-chloroanilino)propanoic acid
CID 142661172
3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317923

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
The IUPAC name of (2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid (CID 140655247) is (2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid.
What is the SMILES notation for (2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
The canonical SMILES for (2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid is C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)c1ccc(F)c(F)c1.
What is the InChIKey of (2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
The InChIKey is DJQQIGHNEOJYHH-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17F2NO4/c1-8(12(18)19)17(13(20)21-14(2,3)4)9-5-6-10(15)11(16)7-9/h5-8H,1-4H3,(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
(2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid has a molecular weight of 301.29 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid is sourced from PubChem (CID 140655247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).