(2S,3S)-2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid

C17H20FN3O3S — CID 122100325

IUPAC(2S,3S)-2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)Nc1nc(-c2ccc(F)cc2)cs1)C(=O)O
InChIInChI=1S/C17H20FN3O3S/c1-3-10(2)15(16(23)24)19-8-14(22)21-17-20-13(9-25-17)11-4-6-12(18)7-5-11/h4-7,9-10,15,19H,3,8H2,1-2H3,(H,23,24)(H,20,21,22)/t10-,15-/m0/s1
InChIKeyXFRDROKKXXHRTG-BONVTDFDSA-N
MW365.43 g/mol
LogP2.98
Rot. Bonds8

About (2S,3S)-2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid (PubChem CID 122100325) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid
PubChem CID122100325
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name(2S,3S)-2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)Nc1nc(-c2ccc(F)cc2)cs1)C(=O)O
InChIInChI=1S/C17H20FN3O3S/c1-3-10(2)15(16(23)24)19-8-14(22)21-17-20-13(9-25-17)11-4-6-12(18)7-5-11/h4-7,9-10,15,19H,3,8H2,1-2H3,(H,23,24)(H,20,21,22)/t10-,15-/m0/s1
InChIKeyXFRDROKKXXHRTG-BONVTDFDSA-N
XLogP2.98
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 704241
2-[1-(2-chlorophenyl)ethylamino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 16593862
2-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1133114
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-methoxy-4-methylphenoxy)acetamide
CID 35964926
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8790721
2-(4-fluorophenyl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]acetamide
CID 7544713
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(4-phenylphenoxy)acetamide
CID 19178667
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-phenylmethoxyacetamide
CID 25026752
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 23768958
2-[1-(3,4-difluorophenyl)ethylamino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 17405097
2-ethyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 896069
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)acetamide
CID 2114533

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid (CID 122100325) is (2S,3S)-2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCC(=O)Nc1nc(-c2ccc(F)cc2)cs1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The InChIKey is XFRDROKKXXHRTG-BONVTDFDSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-3-10(2)15(16(23)24)19-8-14(22)21-17-20-13(9-25-17)11-4-6-12(18)7-5-11/h4-7,9-10,15,19H,3,8H2,1-2H3,(H,23,24)(H,20,21,22)/t10-,15-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid has a molecular weight of 365.43 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 122100325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).