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

C15H16F5NO4 — CID 57376503

IUPAC(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](C(=O)O)C(N)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H16F5NO4/c1-15(2,3)25-14(24)7(13(22)23)6(21)4-5-8(16)10(18)12(20)11(19)9(5)17/h6-7H,4,21H2,1-3H3,(H,22,23)/t6?,7-/m1/s1
InChIKeyNFJJJAGTDQBYAH-COBSHVIPSA-N
MW369.29 g/mol
LogP2.29
Rot. Bonds5

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

(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid (PubChem CID 57376503) has the molecular formula C15H16F5NO4 and a molecular weight of 369.29 g/mol. Its IUPAC name is (2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid.

Molecular Properties

Compound Name(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
PubChem CID57376503
Molecular FormulaC15H16F5NO4
Molecular Weight369.29 g/mol
Exact Mass369.10
IUPAC Name(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](C(=O)O)C(N)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H16F5NO4/c1-15(2,3)25-14(24)7(13(22)23)6(21)4-5-8(16)10(18)12(20)11(19)9(5)17/h6-7H,4,21H2,1-3H3,(H,22,23)/t6?,7-/m1/s1
InChIKeyNFJJJAGTDQBYAH-COBSHVIPSA-N
XLogP2.29
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174431807
(2S)-3-amino-4-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923733
(2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 87751195
(2S)-3-amino-4-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 57349754
(2S)-2-[amino(hydroxy)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174431391
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylbutanoic acid
CID 53444959
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 53444964
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 56923702
(2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 95475888
(2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95475905
3-amino-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 150105030
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999

Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
The IUPAC name of (2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid (CID 57376503) is (2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid.
What is the SMILES notation for (2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
The canonical SMILES for (2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid is CC(C)(C)OC(=O)[C@@H](C(=O)O)C(N)Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
The InChIKey is NFJJJAGTDQBYAH-COBSHVIPSA-N. The full InChI is InChI=1S/C15H16F5NO4/c1-15(2,3)25-14(24)7(13(22)23)6(21)4-5-8(16)10(18)12(20)11(19)9(5)17/h6-7H,4,21H2,1-3H3,(H,22,23)/t6?,7-/m1/s1.
What are the key properties of (2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid has a molecular weight of 369.29 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid is sourced from PubChem (CID 57376503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).