(3S)-3-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]-4-oxobutanoic acid

C25H21FN4O3S — CID 57396084

IUPAC(3S)-3-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIInChI=1S/C25H21FN4O3S/c26-17-12-15(28-22(33)18(27)13-21(31)32)6-7-16(17)23-29-19-8-9-20(30-24(19)34-23)25(10-11-25)14-4-2-1-3-5-14/h1-9,12,18H,10-11,13,27H2,(H,28,33)(H,31,32)/t18-/m0/s1
InChIKeyRAYUKQQMIWAHLD-SFHVURJKSA-N
MW476.53 g/mol
LogP4.32
Rot. Bonds7

About (3S)-3-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]-4-oxobutanoic acid

(3S)-3-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]-4-oxobutanoic acid (PubChem CID 57396084) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is (3S)-3-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]-4-oxobutanoic acid
PubChem CID57396084
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC Name(3S)-3-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIInChI=1S/C25H21FN4O3S/c26-17-12-15(28-22(33)18(27)13-21(31)32)6-7-16(17)23-29-19-8-9-20(30-24(19)34-23)25(10-11-25)14-4-2-1-3-5-14/h1-9,12,18H,10-11,13,27H2,(H,28,33)(H,31,32)/t18-/m0/s1
InChIKeyRAYUKQQMIWAHLD-SFHVURJKSA-N
XLogP4.32
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]-4-oxobutanoic acid (CID 57396084) is (3S)-3-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1.
What is the InChIKey of (3S)-3-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]-4-oxobutanoic acid?
The InChIKey is RAYUKQQMIWAHLD-SFHVURJKSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c26-17-12-15(28-22(33)18(27)13-21(31)32)6-7-16(17)23-29-19-8-9-20(30-24(19)34-23)25(10-11-25)14-4-2-1-3-5-14/h1-9,12,18H,10-11,13,27H2,(H,28,33)(H,31,32)/t18-/m0/s1.
What are the key properties of (3S)-3-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]-4-oxobutanoic acid?
(3S)-3-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]-4-oxobutanoic acid has a molecular weight of 476.53 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 57396084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).