4,5-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]pentanoic acid

C17H32N2O6S2 — CID 154217167

IUPAC4,5-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]pentanoic acid
SMILESCCOCCSCC(=O)NCC(CCC(=O)O)NC(=O)CSCCOCC
InChIInChI=1S/C17H32N2O6S2/c1-3-24-7-9-26-12-15(20)18-11-14(5-6-17(22)23)19-16(21)13-27-10-8-25-4-2/h14H,3-13H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyRBXDXRPUBSUBJS-UHFFFAOYSA-N
MW424.59 g/mol
LogP0.99
Rot. Bonds18

About 4,5-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]pentanoic acid

4,5-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]pentanoic acid (PubChem CID 154217167) has the molecular formula C17H32N2O6S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 4,5-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4,5-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]pentanoic acid
PubChem CID154217167
Molecular FormulaC17H32N2O6S2
Molecular Weight424.59 g/mol
Exact Mass424.17
IUPAC Name4,5-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]pentanoic acid
SMILESCCOCCSCC(=O)NCC(CCC(=O)O)NC(=O)CSCCOCC
InChIInChI=1S/C17H32N2O6S2/c1-3-24-7-9-26-12-15(20)18-11-14(5-6-17(22)23)19-16(21)13-27-10-8-25-4-2/h14H,3-13H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyRBXDXRPUBSUBJS-UHFFFAOYSA-N
XLogP0.99
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,5-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]pentanoic 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

(2S,6S)-2-[(1S,2R,3R)-4-amino-1,2,3-trihydroxybutyl]-6,7-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]-2-hydroxy-3-oxoheptanoic acid
CID 18651209
5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 82009881
N-(1-hydroxybutan-2-yl)-2-(2-methoxyethylsulfanyl)acetamide
CID 43427721
3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid
CID 65494349
2-[(2-ethoxyacetyl)amino]pentanedioic acid
CID 60831138
4-(4-ethoxybutanoylamino)-3-methylbutanoic acid
CID 81063028
5-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 82854542
9-(3-ethoxypropanoylamino)-16-hydroxyhexadecanoic acid
CID 71415512
(4S)-5-ethoxy-4-(2-oxobutanoylamino)pentanoic acid
CID 59347081
2-(2-methoxyethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102915012
5-[4,5-bis[(2-methylsulfanylacetyl)amino]pentanoylamino]benzene-1,3-dicarboxylic acid
CID 58835804
3-ethoxy-N-(2-hydroxypropyl)propanamide
CID 62589549

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]pentanoic acid?
The IUPAC name of 4,5-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]pentanoic acid (CID 154217167) is 4,5-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 4,5-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]pentanoic acid?
The canonical SMILES for 4,5-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]pentanoic acid is CCOCCSCC(=O)NCC(CCC(=O)O)NC(=O)CSCCOCC.
What is the InChIKey of 4,5-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]pentanoic acid?
The InChIKey is RBXDXRPUBSUBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O6S2/c1-3-24-7-9-26-12-15(20)18-11-14(5-6-17(22)23)19-16(21)13-27-10-8-25-4-2/h14H,3-13H2,1-2H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 4,5-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]pentanoic acid?
4,5-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]pentanoic acid has a molecular weight of 424.59 g/mol, XLogP of 0.99, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 154217167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).