(2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid

C16H20FNO5 — CID 70941230

IUPAC(2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid
SMILESN[C@@H](CC(Cc1ccc(OC2CC(F)C2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C16H20FNO5/c17-11-7-13(8-11)23-12-3-1-9(2-4-12)5-10(15(19)20)6-14(18)16(21)22/h1-4,10-11,13-14H,5-8,18H2,(H,19,20)(H,21,22)/t10?,11?,13?,14-/m0/s1
InChIKeyRMIKRMSYEYOBQY-CGTPWUTKSA-N
MW325.34 g/mol
LogP1.61
Rot. Bonds8

About (2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid

(2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid (PubChem CID 70941230) has the molecular formula C16H20FNO5 and a molecular weight of 325.34 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid
PubChem CID70941230
Molecular FormulaC16H20FNO5
Molecular Weight325.34 g/mol
Exact Mass325.13
IUPAC Name(2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid
SMILESN[C@@H](CC(Cc1ccc(OC2CC(F)C2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C16H20FNO5/c17-11-7-13(8-11)23-12-3-1-9(2-4-12)5-10(15(19)20)6-14(18)16(21)22/h1-4,10-11,13-14H,5-8,18H2,(H,19,20)(H,21,22)/t10?,11?,13?,14-/m0/s1
InChIKeyRMIKRMSYEYOBQY-CGTPWUTKSA-N
XLogP1.61
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic 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

2-amino-3-[4-(3-fluorocyclobutyl)oxyphenyl]propanoic acid
CID 75302269
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
CID 53396139
2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid
CID 70675127
(2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid
CID 11120288
2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid
CID 70675128
ditert-butyl 2-[[4-(3-(18F)fluorocyclobutyl)oxyphenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 70673609
(2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid
CID 25418979
(2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid
CID 67898823
(2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid
CID 122404981
2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid
CID 4631018
2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid
CID 44514147
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid?
The IUPAC name of (2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid (CID 70941230) is (2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid?
The canonical SMILES for (2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid is N[C@@H](CC(Cc1ccc(OC2CC(F)C2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid?
The InChIKey is RMIKRMSYEYOBQY-CGTPWUTKSA-N. The full InChI is InChI=1S/C16H20FNO5/c17-11-7-13(8-11)23-12-3-1-9(2-4-12)5-10(15(19)20)6-14(18)16(21)22/h1-4,10-11,13-14H,5-8,18H2,(H,19,20)(H,21,22)/t10?,11?,13?,14-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid?
(2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid has a molecular weight of 325.34 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid is sourced from PubChem (CID 70941230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).