(2R)-2-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid

C18H11F4N5O3 — CID 54316679

IUPAC(2R)-2-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)[C@](N)(Cc2c[nH]c3ccccc23)C(=O)O)c(F)c1F
InChIInChI=1S/C18H11F4N5O3/c19-11-10(12(20)14(22)15(13(11)21)26-27-24)16(28)18(23,17(29)30)5-7-6-25-9-4-2-1-3-8(7)9/h1-4,6,25H,5,23H2,(H,29,30)/t18-/m1/s1
InChIKeySORUZHJBBPVYCH-GOSISDBHSA-N
MW421.31 g/mol
LogP3.87
Rot. Bonds6

About (2R)-2-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid

(2R)-2-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid (PubChem CID 54316679) has the molecular formula C18H11F4N5O3 and a molecular weight of 421.31 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid
PubChem CID54316679
Molecular FormulaC18H11F4N5O3
Molecular Weight421.31 g/mol
Exact Mass421.08
IUPAC Name(2R)-2-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)[C@](N)(Cc2c[nH]c3ccccc23)C(=O)O)c(F)c1F
InChIInChI=1S/C18H11F4N5O3/c19-11-10(12(20)14(22)15(13(11)21)26-27-24)16(28)18(23,17(29)30)5-7-6-25-9-4-2-1-3-8(7)9/h1-4,6,25H,5,23H2,(H,29,30)/t18-/m1/s1
InChIKeySORUZHJBBPVYCH-GOSISDBHSA-N
XLogP3.87
TPSA144.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 21116792
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid
CID 154079459
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 57089143
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
(2R)-2-amino-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 70101978
2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride
CID 174428555
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium
CID 91357862
(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid
CID 11601732
2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid
CID 131861754
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide
CID 88799514

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid?
The IUPAC name of (2R)-2-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid (CID 54316679) is (2R)-2-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid?
The canonical SMILES for (2R)-2-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid is [N-]=[N+]=Nc1c(F)c(F)c(C(=O)[C@](N)(Cc2c[nH]c3ccccc23)C(=O)O)c(F)c1F.
What is the InChIKey of (2R)-2-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid?
The InChIKey is SORUZHJBBPVYCH-GOSISDBHSA-N. The full InChI is InChI=1S/C18H11F4N5O3/c19-11-10(12(20)14(22)15(13(11)21)26-27-24)16(28)18(23,17(29)30)5-7-6-25-9-4-2-1-3-8(7)9/h1-4,6,25H,5,23H2,(H,29,30)/t18-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid?
(2R)-2-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid has a molecular weight of 421.31 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid is sourced from PubChem (CID 54316679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).