(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C22H18FN3O3S — CID 29127677

IUPAC(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(Cc1csc(-c2ccccc2F)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H18FN3O3S/c23-17-7-3-1-6-16(17)21-25-14(12-30-21)10-20(27)26-19(22(28)29)9-13-11-24-18-8-4-2-5-15(13)18/h1-8,11-12,19,24H,9-10H2,(H,26,27)(H,28,29)/t19-/m0/s1
InChIKeyBLYUQLROWDCGGC-IBGZPJMESA-N
MW423.47 g/mol
LogP3.79
Rot. Bonds7

About (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 29127677) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID29127677
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(Cc1csc(-c2ccccc2F)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H18FN3O3S/c23-17-7-3-1-6-16(17)21-25-14(12-30-21)10-20(27)26-19(22(28)29)9-13-11-24-18-8-4-2-5-15(13)18/h1-8,11-12,19,24H,9-10H2,(H,26,27)(H,28,29)/t19-/m0/s1
InChIKeyBLYUQLROWDCGGC-IBGZPJMESA-N
XLogP3.79
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 29127677) is (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(Cc1csc(-c2ccccc2F)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is BLYUQLROWDCGGC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18FN3O3S/c23-17-7-3-1-6-16(17)21-25-14(12-30-21)10-20(27)26-19(22(28)29)9-13-11-24-18-8-4-2-5-15(13)18/h1-8,11-12,19,24H,9-10H2,(H,26,27)(H,28,29)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 423.47 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 29127677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).