2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid

C15H16F5NO4 — CID 72752374

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C15H16F5NO4/c1-15(2,3)25-14(24)21-7(13(22)23)5-4-6-8(16)10(18)12(20)11(19)9(6)17/h7H,4-5H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyBYMJJUJJPKDWKT-UHFFFAOYSA-N
MW369.29 g/mol
LogP3.29
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid (PubChem CID 72752374) has the molecular formula C15H16F5NO4 and a molecular weight of 369.29 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
PubChem CID72752374
Molecular FormulaC15H16F5NO4
Molecular Weight369.29 g/mol
Exact Mass369.10
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C15H16F5NO4/c1-15(2,3)25-14(24)21-7(13(22)23)5-4-6-8(16)10(18)12(20)11(19)9(6)17/h7H,4-5H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyBYMJJUJJPKDWKT-UHFFFAOYSA-N
XLogP3.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
(2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 69270454
(2S)-4-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 129370818
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172894211
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 156691168
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 91623691
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethoxy)phenyl]butanoic acid
CID 156757817
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid (CID 72752374) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid is CC(C)(C)OC(=O)NC(CCc1c(F)c(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
The InChIKey is BYMJJUJJPKDWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F5NO4/c1-15(2,3)25-14(24)21-7(13(22)23)5-4-6-8(16)10(18)12(20)11(19)9(6)17/h7H,4-5H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid has a molecular weight of 369.29 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid is sourced from PubChem (CID 72752374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).