(2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C16H21F2NO4 — CID 69270454

IUPAC(2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CCCc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C16H21F2NO4/c1-16(2,3)23-15(22)19-13(14(20)21)6-4-5-10-7-11(17)9-12(18)8-10/h7-9,13H,4-6H2,1-3H3,(H,19,22)(H,20,21)/t13-/m1/s1
InChIKeyPHNZAFLBWCBBOI-CYBMUJFWSA-N
MW329.34 g/mol
LogP3.27
Rot. Bonds6

About (2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 69270454) has the molecular formula C16H21F2NO4 and a molecular weight of 329.34 g/mol. Its IUPAC name is (2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID69270454
Molecular FormulaC16H21F2NO4
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Name(2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CCCc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C16H21F2NO4/c1-16(2,3)23-15(22)19-13(14(20)21)6-4-5-10-7-11(17)9-12(18)8-10/h7-9,13H,4-6H2,1-3H3,(H,19,22)(H,20,21)/t13-/m1/s1
InChIKeyPHNZAFLBWCBBOI-CYBMUJFWSA-N
XLogP3.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
3-[(3,5-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 105403730
(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate
CID 158755602
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 72752374
(2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 155113921
4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 156691168
tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate;(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160652173
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
(2S)-2-[[6-[(3,5-difluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 69040562

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 69270454) is (2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)N[C@H](CCCc1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of (2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is PHNZAFLBWCBBOI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21F2NO4/c1-16(2,3)23-15(22)19-13(14(20)21)6-4-5-10-7-11(17)9-12(18)8-10/h7-9,13H,4-6H2,1-3H3,(H,19,22)(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 329.34 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 69270454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).