2-[(2S)-2,6-bis[(2-thiophen-2-ylacetyl)amino]hexanoyl]sulfanylacetic acid

C20H24N2O5S3 — CID 122180368

IUPAC2-[(2S)-2,6-bis[(2-thiophen-2-ylacetyl)amino]hexanoyl]sulfanylacetic acid
SMILESO=C(O)CSC(=O)[C@H](CCCCNC(=O)Cc1cccs1)NC(=O)Cc1cccs1
InChIInChI=1S/C20H24N2O5S3/c23-17(11-14-5-3-9-28-14)21-8-2-1-7-16(20(27)30-13-19(25)26)22-18(24)12-15-6-4-10-29-15/h3-6,9-10,16H,1-2,7-8,11-13H2,(H,21,23)(H,22,24)(H,25,26)/t16-/m0/s1
InChIKeyIWFJUMFYBXVNHN-INIZCTEOSA-N
MW468.62 g/mol
LogP2.71
Rot. Bonds13

About 2-[(2S)-2,6-bis[(2-thiophen-2-ylacetyl)amino]hexanoyl]sulfanylacetic acid

2-[(2S)-2,6-bis[(2-thiophen-2-ylacetyl)amino]hexanoyl]sulfanylacetic acid (PubChem CID 122180368) has the molecular formula C20H24N2O5S3 and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-[(2S)-2,6-bis[(2-thiophen-2-ylacetyl)amino]hexanoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2S)-2,6-bis[(2-thiophen-2-ylacetyl)amino]hexanoyl]sulfanylacetic acid
PubChem CID122180368
Molecular FormulaC20H24N2O5S3
Molecular Weight468.62 g/mol
Exact Mass468.08
IUPAC Name2-[(2S)-2,6-bis[(2-thiophen-2-ylacetyl)amino]hexanoyl]sulfanylacetic acid
SMILESO=C(O)CSC(=O)[C@H](CCCCNC(=O)Cc1cccs1)NC(=O)Cc1cccs1
InChIInChI=1S/C20H24N2O5S3/c23-17(11-14-5-3-9-28-14)21-8-2-1-7-16(20(27)30-13-19(25)26)22-18(24)12-15-6-4-10-29-15/h3-6,9-10,16H,1-2,7-8,11-13H2,(H,21,23)(H,22,24)(H,25,26)/t16-/m0/s1
InChIKeyIWFJUMFYBXVNHN-INIZCTEOSA-N
XLogP2.71
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-Thiophen-2-ylacetyl)amino]acetyl]sulfanylacetic acid
CID 122180360
2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
CID 122180361
2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid
CID 122180362
2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid
CID 122180363
2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid
CID 122180364
2-[(2S)-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
CID 122180365
2-[(2S)-3-phenyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
CID 122180366
2-[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]sulfanylacetic acid
CID 122180369
N,N'-bis(2-thienylmethyl)hexanediamide
CID 2165960
DL-N(1)Cys(2)-2Thi-OH.DL-N(3)Cys(2)-2Thi-OH.H-Aad(1)-OH.H-Aad(3)-OH
CID 44299706
DL-N(1)Cys(2)-D-2Thi-OH.DL-N(3)Cys(2)-D-2Thi-OH.H-Aad(1)-OH.H-Aad(3)-OH
CID 44299707
DL-N(1)Cys(2)-DL-2Thi-OH.DL-N(3)Cys(2)-DL-2Thi-OH.H-Aad(1)-OH.H-Aad(3)-OH
CID 44299946

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2,6-bis[(2-thiophen-2-ylacetyl)amino]hexanoyl]sulfanylacetic acid?
The IUPAC name of 2-[(2S)-2,6-bis[(2-thiophen-2-ylacetyl)amino]hexanoyl]sulfanylacetic acid (CID 122180368) is 2-[(2S)-2,6-bis[(2-thiophen-2-ylacetyl)amino]hexanoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(2S)-2,6-bis[(2-thiophen-2-ylacetyl)amino]hexanoyl]sulfanylacetic acid?
The canonical SMILES for 2-[(2S)-2,6-bis[(2-thiophen-2-ylacetyl)amino]hexanoyl]sulfanylacetic acid is O=C(O)CSC(=O)[C@H](CCCCNC(=O)Cc1cccs1)NC(=O)Cc1cccs1.
What is the InChIKey of 2-[(2S)-2,6-bis[(2-thiophen-2-ylacetyl)amino]hexanoyl]sulfanylacetic acid?
The InChIKey is IWFJUMFYBXVNHN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O5S3/c23-17(11-14-5-3-9-28-14)21-8-2-1-7-16(20(27)30-13-19(25)26)22-18(24)12-15-6-4-10-29-15/h3-6,9-10,16H,1-2,7-8,11-13H2,(H,21,23)(H,22,24)(H,25,26)/t16-/m0/s1.
What are the key properties of 2-[(2S)-2,6-bis[(2-thiophen-2-ylacetyl)amino]hexanoyl]sulfanylacetic acid?
2-[(2S)-2,6-bis[(2-thiophen-2-ylacetyl)amino]hexanoyl]sulfanylacetic acid has a molecular weight of 468.62 g/mol, XLogP of 2.71, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2,6-bis[(2-thiophen-2-ylacetyl)amino]hexanoyl]sulfanylacetic acid is sourced from PubChem (CID 122180368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).