(2S)-2-[[(2S)-2-[(1,3-dioxoisoindol-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-6-hydroxyhexanoic acid

C21H23N3O6S — CID 54308672

IUPAC(2S)-2-[[(2S)-2-[(1,3-dioxoisoindol-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-6-hydroxyhexanoic acid
SMILESO=C(O)[C@H](CCCCO)NC(=O)[C@H](Cc1cccs1)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H23N3O6S/c25-10-4-3-9-16(21(29)30)22-18(26)17(12-13-6-5-11-31-13)23-24-19(27)14-7-1-2-8-15(14)20(24)28/h1-2,5-8,11,16-17,23,25H,3-4,9-10,12H2,(H,22,26)(H,29,30)/t16-,17-/m0/s1
InChIKeySJIHWCXQMVBBCQ-IRXDYDNUSA-N
MW445.50 g/mol
LogP1.19
Rot. Bonds11

About (2S)-2-[[(2S)-2-[(1,3-dioxoisoindol-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-6-hydroxyhexanoic acid

(2S)-2-[[(2S)-2-[(1,3-dioxoisoindol-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-6-hydroxyhexanoic acid (PubChem CID 54308672) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(1,3-dioxoisoindol-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-6-hydroxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(1,3-dioxoisoindol-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-6-hydroxyhexanoic acid
PubChem CID54308672
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name(2S)-2-[[(2S)-2-[(1,3-dioxoisoindol-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-6-hydroxyhexanoic acid
SMILESO=C(O)[C@H](CCCCO)NC(=O)[C@H](Cc1cccs1)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H23N3O6S/c25-10-4-3-9-16(21(29)30)22-18(26)17(12-13-6-5-11-31-13)23-24-19(27)14-7-1-2-8-15(14)20(24)28/h1-2,5-8,11,16-17,23,25H,3-4,9-10,12H2,(H,22,26)(H,29,30)/t16-,17-/m0/s1
InChIKeySJIHWCXQMVBBCQ-IRXDYDNUSA-N
XLogP1.19
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[(1,3-dioxoisoindol-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-6-hydroxyhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 70273266
2-[(1,3-dioxoisoindol-2-yl)amino]pentanedioic acid
CID 175505324
2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 23321929
(2R)-4-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]butanoic acid
CID 107822672
(2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid
CID 120615307
(2R)-4-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 114005739
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 10159524
(2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid
CID 70478138
(2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 63292410
2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid
CID 67418282
methyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate
CID 102253584
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid
CID 160563507

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(1,3-dioxoisoindol-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-6-hydroxyhexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(1,3-dioxoisoindol-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-6-hydroxyhexanoic acid (CID 54308672) is (2S)-2-[[(2S)-2-[(1,3-dioxoisoindol-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-6-hydroxyhexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(1,3-dioxoisoindol-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-6-hydroxyhexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(1,3-dioxoisoindol-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-6-hydroxyhexanoic acid is O=C(O)[C@H](CCCCO)NC(=O)[C@H](Cc1cccs1)NN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(1,3-dioxoisoindol-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-6-hydroxyhexanoic acid?
The InChIKey is SJIHWCXQMVBBCQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H23N3O6S/c25-10-4-3-9-16(21(29)30)22-18(26)17(12-13-6-5-11-31-13)23-24-19(27)14-7-1-2-8-15(14)20(24)28/h1-2,5-8,11,16-17,23,25H,3-4,9-10,12H2,(H,22,26)(H,29,30)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(1,3-dioxoisoindol-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-6-hydroxyhexanoic acid?
(2S)-2-[[(2S)-2-[(1,3-dioxoisoindol-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-6-hydroxyhexanoic acid has a molecular weight of 445.50 g/mol, XLogP of 1.19, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(1,3-dioxoisoindol-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-6-hydroxyhexanoic acid is sourced from PubChem (CID 54308672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).