2-[methyl-[3-[2-[2-[2-(propanoylamino)ethylcarbamothioylamino]ethoxy]ethoxy]propanoyl]amino]propanoic acid

C17H32N4O6S — CID 175867349

IUPAC2-[methyl-[3-[2-[2-[2-(propanoylamino)ethylcarbamothioylamino]ethoxy]ethoxy]propanoyl]amino]propanoic acid
SMILESCCC(=O)NCCNC(=S)NCCOCCOCCC(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C17H32N4O6S/c1-4-14(22)18-6-7-19-17(28)20-8-10-27-12-11-26-9-5-15(23)21(3)13(2)16(24)25/h13H,4-12H2,1-3H3,(H,18,22)(H,24,25)(H2,19,20,28)
InChIKeyDSALGPVJVXDEIL-UHFFFAOYSA-N
MW420.53 g/mol
LogP-0.67
Rot. Bonds15

About 2-[methyl-[3-[2-[2-[2-(propanoylamino)ethylcarbamothioylamino]ethoxy]ethoxy]propanoyl]amino]propanoic acid

2-[methyl-[3-[2-[2-[2-(propanoylamino)ethylcarbamothioylamino]ethoxy]ethoxy]propanoyl]amino]propanoic acid (PubChem CID 175867349) has the molecular formula C17H32N4O6S and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[methyl-[3-[2-[2-[2-(propanoylamino)ethylcarbamothioylamino]ethoxy]ethoxy]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[3-[2-[2-[2-(propanoylamino)ethylcarbamothioylamino]ethoxy]ethoxy]propanoyl]amino]propanoic acid
PubChem CID175867349
Molecular FormulaC17H32N4O6S
Molecular Weight420.53 g/mol
Exact Mass420.20
IUPAC Name2-[methyl-[3-[2-[2-[2-(propanoylamino)ethylcarbamothioylamino]ethoxy]ethoxy]propanoyl]amino]propanoic acid
SMILESCCC(=O)NCCNC(=S)NCCOCCOCCC(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C17H32N4O6S/c1-4-14(22)18-6-7-19-17(28)20-8-10-27-12-11-26-9-5-15(23)21(3)13(2)16(24)25/h13H,4-12H2,1-3H3,(H,18,22)(H,24,25)(H2,19,20,28)
InChIKeyDSALGPVJVXDEIL-UHFFFAOYSA-N
XLogP-0.67
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide
CID 122664379
N-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethyl]propanamide
CID 166555863
N-methyl-3-[2-[2-(propanoylamino)ethoxy]ethoxy]propanamide
CID 163393368
N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 167513156
N-[2-(3-oxobutoxy)ethyl]propanamide
CID 170259518
ethane;N-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 171565273
N-[2-[2-[2-[2-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]propanamide
CID 134469535
2-[methyl(pentanoyl)amino]propanoic acid
CID 62627616
N-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethyl]propanamide
CID 163401026
2-[3-[2-[2-[[4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoic acid
CID 154438001
N-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethyl]propanamide
CID 144635038
N-[2-(2-butoxyethoxy)ethyl]propanamide
CID 153105198

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-[2-[2-[2-(propanoylamino)ethylcarbamothioylamino]ethoxy]ethoxy]propanoyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[3-[2-[2-[2-(propanoylamino)ethylcarbamothioylamino]ethoxy]ethoxy]propanoyl]amino]propanoic acid (CID 175867349) is 2-[methyl-[3-[2-[2-[2-(propanoylamino)ethylcarbamothioylamino]ethoxy]ethoxy]propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[3-[2-[2-[2-(propanoylamino)ethylcarbamothioylamino]ethoxy]ethoxy]propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[3-[2-[2-[2-(propanoylamino)ethylcarbamothioylamino]ethoxy]ethoxy]propanoyl]amino]propanoic acid is CCC(=O)NCCNC(=S)NCCOCCOCCC(=O)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[methyl-[3-[2-[2-[2-(propanoylamino)ethylcarbamothioylamino]ethoxy]ethoxy]propanoyl]amino]propanoic acid?
The InChIKey is DSALGPVJVXDEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O6S/c1-4-14(22)18-6-7-19-17(28)20-8-10-27-12-11-26-9-5-15(23)21(3)13(2)16(24)25/h13H,4-12H2,1-3H3,(H,18,22)(H,24,25)(H2,19,20,28).
What are the key properties of 2-[methyl-[3-[2-[2-[2-(propanoylamino)ethylcarbamothioylamino]ethoxy]ethoxy]propanoyl]amino]propanoic acid?
2-[methyl-[3-[2-[2-[2-(propanoylamino)ethylcarbamothioylamino]ethoxy]ethoxy]propanoyl]amino]propanoic acid has a molecular weight of 420.53 g/mol, XLogP of -0.67, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-[2-[2-[2-(propanoylamino)ethylcarbamothioylamino]ethoxy]ethoxy]propanoyl]amino]propanoic acid is sourced from PubChem (CID 175867349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).