(2S)-2-[[2-(2,5-dithiophen-2-ylthiophen-3-yl)acetyl]amino]-4-methylpentanoic acid

C20H21NO3S3 — CID 46946302

IUPAC(2S)-2-[[2-(2,5-dithiophen-2-ylthiophen-3-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1cc(-c2cccs2)sc1-c1cccs1)C(=O)O
InChIInChI=1S/C20H21NO3S3/c1-12(2)9-14(20(23)24)21-18(22)11-13-10-17(15-5-3-7-25-15)27-19(13)16-6-4-8-26-16/h3-8,10,12,14H,9,11H2,1-2H3,(H,21,22)(H,23,24)/t14-/m0/s1
InChIKeyZRLDUOIDXZTONT-AWEZNQCLSA-N
MW419.59 g/mol
LogP5.36
Rot. Bonds8

About (2S)-2-[[2-(2,5-dithiophen-2-ylthiophen-3-yl)acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-(2,5-dithiophen-2-ylthiophen-3-yl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 46946302) has the molecular formula C20H21NO3S3 and a molecular weight of 419.59 g/mol. Its IUPAC name is (2S)-2-[[2-(2,5-dithiophen-2-ylthiophen-3-yl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,5-dithiophen-2-ylthiophen-3-yl)acetyl]amino]-4-methylpentanoic acid
PubChem CID46946302
Molecular FormulaC20H21NO3S3
Molecular Weight419.59 g/mol
Exact Mass419.07
IUPAC Name(2S)-2-[[2-(2,5-dithiophen-2-ylthiophen-3-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1cc(-c2cccs2)sc1-c1cccs1)C(=O)O
InChIInChI=1S/C20H21NO3S3/c1-12(2)9-14(20(23)24)21-18(22)11-13-10-17(15-5-3-7-25-15)27-19(13)16-6-4-8-26-16/h3-8,10,12,14H,9,11H2,1-2H3,(H,21,22)(H,23,24)/t14-/m0/s1
InChIKeyZRLDUOIDXZTONT-AWEZNQCLSA-N
XLogP5.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(2,5-dithiophen-2-ylthiophen-3-yl)acetyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[(2,5-dithiophen-2-ylthiophene-3-carbonyl)amino]-4-methylpentanoate
CID 46946107
2-[2-[5-[3-(carboxymethyl)-5-thiophen-2-ylthiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid
CID 45254028
(2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695454
(2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid
CID 61155171
4-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]pentanoic acid
CID 119188469
(2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 120694889
4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 5197370
(2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42150236
2-[2-[5-[3-(carboxymethyl)-5-(3-propan-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid
CID 90929560
2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid
CID 120516070
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441
(2S)-4-methyl-2-[[2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 119361200

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,5-dithiophen-2-ylthiophen-3-yl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(2,5-dithiophen-2-ylthiophen-3-yl)acetyl]amino]-4-methylpentanoic acid (CID 46946302) is (2S)-2-[[2-(2,5-dithiophen-2-ylthiophen-3-yl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,5-dithiophen-2-ylthiophen-3-yl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,5-dithiophen-2-ylthiophen-3-yl)acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)Cc1cc(-c2cccs2)sc1-c1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2,5-dithiophen-2-ylthiophen-3-yl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is ZRLDUOIDXZTONT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21NO3S3/c1-12(2)9-14(20(23)24)21-18(22)11-13-10-17(15-5-3-7-25-15)27-19(13)16-6-4-8-26-16/h3-8,10,12,14H,9,11H2,1-2H3,(H,21,22)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,5-dithiophen-2-ylthiophen-3-yl)acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(2,5-dithiophen-2-ylthiophen-3-yl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 419.59 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,5-dithiophen-2-ylthiophen-3-yl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 46946302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).