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

C18H23FN2O3S2 — CID 142371292

IUPAC(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid;methanethiol
SMILESCC(C)C[C@H](NC(=O)Cc1csc(-c2ccccc2F)n1)C(=O)O.CS
InChIInChI=1S/C17H19FN2O3S.CH4S/c1-10(2)7-14(17(22)23)20-15(21)8-11-9-24-16(19-11)12-5-3-4-6-13(12)18;1-2/h3-6,9-10,14H,7-8H2,1-2H3,(H,20,21)(H,22,23);2H,1H3/t14-;/m0./s1
InChIKeySBJBCTQTMVPZMU-UQKRIMTDSA-N
MW398.53 g/mol
LogP3.65
Rot. Bonds7

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

(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid;methanethiol (PubChem CID 142371292) has the molecular formula C18H23FN2O3S2 and a molecular weight of 398.53 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid;methanethiol.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid;methanethiol
PubChem CID142371292
Molecular FormulaC18H23FN2O3S2
Molecular Weight398.53 g/mol
Exact Mass398.11
IUPAC Name(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid;methanethiol
SMILESCC(C)C[C@H](NC(=O)Cc1csc(-c2ccccc2F)n1)C(=O)O.CS
InChIInChI=1S/C17H19FN2O3S.CH4S/c1-10(2)7-14(17(22)23)20-15(21)8-11-9-24-16(19-11)12-5-3-4-6-13(12)18;1-2/h3-6,9-10,14H,7-8H2,1-2H3,(H,20,21)(H,22,23);2H,1H3/t14-;/m0./s1
InChIKeySBJBCTQTMVPZMU-UQKRIMTDSA-N
XLogP3.65
TPSA79.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 45369812
(2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 29131429
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441
(2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 120694889
(2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 120694359
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119223235
2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 74586473
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 39084510
(2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695778
6-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]hexanoic acid
CID 45493291
(2S)-4-methyl-2-[[2-(1,2-oxazol-3-yl)acetyl]amino]pentanoic acid
CID 119360778
(2R)-4-methyl-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 92928991

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid;methanethiol?
The IUPAC name of (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid;methanethiol (CID 142371292) is (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid;methanethiol.
What is the SMILES notation for (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid;methanethiol?
The canonical SMILES for (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid;methanethiol is CC(C)C[C@H](NC(=O)Cc1csc(-c2ccccc2F)n1)C(=O)O.CS.
What is the InChIKey of (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid;methanethiol?
The InChIKey is SBJBCTQTMVPZMU-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H19FN2O3S.CH4S/c1-10(2)7-14(17(22)23)20-15(21)8-11-9-24-16(19-11)12-5-3-4-6-13(12)18;1-2/h3-6,9-10,14H,7-8H2,1-2H3,(H,20,21)(H,22,23);2H,1H3/t14-;/m0./s1.
What are the key properties of (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid;methanethiol?
(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid;methanethiol has a molecular weight of 398.53 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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]-4-methylpentanoic acid;methanethiol is sourced from PubChem (CID 142371292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).