methyl (2S)-1-[(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]-3-prop-2-enoxypyrrolidine-2-carboxylate

C20H24FN3O4 — CID 156798151

IUPACmethyl (2S)-1-[(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]-3-prop-2-enoxypyrrolidine-2-carboxylate
SMILESC=CCOC1CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccc(F)cc23)[C@@H]1C(=O)OC
InChIInChI=1S/C20H24FN3O4/c1-3-8-28-17-6-7-24(18(17)20(26)27-2)19(25)15(22)9-12-11-23-16-5-4-13(21)10-14(12)16/h3-5,10-11,15,17-18,23H,1,6-9,22H2,2H3/t15-,17?,18-/m0/s1
InChIKeyLAVVOHBWEXRAMM-YKOWGRMDSA-N
MW389.43 g/mol
LogP1.52
Rot. Bonds7

About methyl (2S)-1-[(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]-3-prop-2-enoxypyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]-3-prop-2-enoxypyrrolidine-2-carboxylate (PubChem CID 156798151) has the molecular formula C20H24FN3O4 and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]-3-prop-2-enoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]-3-prop-2-enoxypyrrolidine-2-carboxylate
PubChem CID156798151
Molecular FormulaC20H24FN3O4
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Namemethyl (2S)-1-[(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]-3-prop-2-enoxypyrrolidine-2-carboxylate
SMILESC=CCOC1CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccc(F)cc23)[C@@H]1C(=O)OC
InChIInChI=1S/C20H24FN3O4/c1-3-8-28-17-6-7-24(18(17)20(26)27-2)19(25)15(22)9-12-11-23-16-5-4-13(21)10-14(12)16/h3-5,10-11,15,17-18,23H,1,6-9,22H2,2H3/t15-,17?,18-/m0/s1
InChIKeyLAVVOHBWEXRAMM-YKOWGRMDSA-N
XLogP1.52
TPSA97.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259
methyl (2S)-1-[(2S)-3-(5-fluoro-1-prop-2-enylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate
CID 156528786
2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid
CID 78069026
(2S)-1-[2-amino-3-(5-methyl-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
CID 12002728
1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea
CID 70999217
[3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate
CID 68940083
N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide
CID 91598331
1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea
CID 87629813
methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
CID 22669210
methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 14288547
1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 12002536
1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 12003709

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]-3-prop-2-enoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]-3-prop-2-enoxypyrrolidine-2-carboxylate (CID 156798151) is methyl (2S)-1-[(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]-3-prop-2-enoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]-3-prop-2-enoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]-3-prop-2-enoxypyrrolidine-2-carboxylate is C=CCOC1CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccc(F)cc23)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-[(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]-3-prop-2-enoxypyrrolidine-2-carboxylate?
The InChIKey is LAVVOHBWEXRAMM-YKOWGRMDSA-N. The full InChI is InChI=1S/C20H24FN3O4/c1-3-8-28-17-6-7-24(18(17)20(26)27-2)19(25)15(22)9-12-11-23-16-5-4-13(21)10-14(12)16/h3-5,10-11,15,17-18,23H,1,6-9,22H2,2H3/t15-,17?,18-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]-3-prop-2-enoxypyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]-3-prop-2-enoxypyrrolidine-2-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]-3-prop-2-enoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 156798151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).