(2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid

C18H25NO4S2 — CID 119361444

IUPAC(2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)COc1ccc(C2SCCCS2)cc1)C(=O)O
InChIInChI=1S/C18H25NO4S2/c1-12(2)10-15(17(21)22)19-16(20)11-23-14-6-4-13(5-7-14)18-24-8-3-9-25-18/h4-7,12,15,18H,3,8-11H2,1-2H3,(H,19,20)(H,21,22)/t15-/m0/s1
InChIKeySQJIDYBOLKPFBX-HNNXBMFYSA-N
MW383.54 g/mol
LogP3.55
Rot. Bonds8

About (2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid (PubChem CID 119361444) has the molecular formula C18H25NO4S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid
PubChem CID119361444
Molecular FormulaC18H25NO4S2
Molecular Weight383.54 g/mol
Exact Mass383.12
IUPAC Name(2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)COc1ccc(C2SCCCS2)cc1)C(=O)O
InChIInChI=1S/C18H25NO4S2/c1-12(2)10-15(17(21)22)19-16(20)11-23-14-6-4-13(5-7-14)18-24-8-3-9-25-18/h4-7,12,15,18H,3,8-11H2,1-2H3,(H,19,20)(H,21,22)/t15-/m0/s1
InChIKeySQJIDYBOLKPFBX-HNNXBMFYSA-N
XLogP3.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid
CID 75429449
(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide
CID 51578802
N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55383224
2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 4732780
N-(2-amino-1-cyclopropylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride
CID 119613592
methyl 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 22108432
2-[cyclopropyl-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid
CID 119202241
N-cyclooctyl-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55382021
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 60519416
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 9428695
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975873
methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995301

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid (CID 119361444) is (2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)COc1ccc(C2SCCCS2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is SQJIDYBOLKPFBX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25NO4S2/c1-12(2)10-15(17(21)22)19-16(20)11-23-14-6-4-13(5-7-14)18-24-8-3-9-25-18/h4-7,12,15,18H,3,8-11H2,1-2H3,(H,19,20)(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 383.54 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119361444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).