4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid

C33H65NO8S — CID 154325849

IUPAC4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid
SMILESCCCCCCCCCCCCOC(CCCCCCCCCCC)CCOCCCNC(=O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C33H65NO8S/c1-3-5-7-9-11-13-15-17-19-21-27-42-30(23-20-18-16-14-12-10-8-6-4-2)24-28-41-26-22-25-34-32(35)29-31(33(36)37)43(38,39)40/h30-31H,3-29H2,1-2H3,(H,34,35)(H,36,37)(H,38,39,40)
InChIKeyAHRACDBKKZEQOV-UHFFFAOYSA-N
MW635.95 g/mol
LogP7.86
Rot. Bonds33

About 4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid

4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid (PubChem CID 154325849) has the molecular formula C33H65NO8S and a molecular weight of 635.95 g/mol. Its IUPAC name is 4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid.

Molecular Properties

Compound Name4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid
PubChem CID154325849
Molecular FormulaC33H65NO8S
Molecular Weight635.95 g/mol
Exact Mass635.44
IUPAC Name4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid
SMILESCCCCCCCCCCCCOC(CCCCCCCCCCC)CCOCCCNC(=O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C33H65NO8S/c1-3-5-7-9-11-13-15-17-19-21-27-42-30(23-20-18-16-14-12-10-8-6-4-2)24-28-41-26-22-25-34-32(35)29-31(33(36)37)43(38,39)40/h30-31H,3-29H2,1-2H3,(H,34,35)(H,36,37)(H,38,39,40)
InChIKeyAHRACDBKKZEQOV-UHFFFAOYSA-N
XLogP7.86
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.95
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid
CID 76971667
1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid
CID 162507978
CID 158700486
CID 158700486
CID 170845356
CID 170845356
1,3-didecoxyundecane
CID 142711236
CID 170853916
CID 170853916
2-[[1,4-bis(3-dodecoxypropylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid
CID 102418549
2-[1-[(3-carboxy-3-sulfopropanoyl)amino]octadecan-2-yl]-2-methylpropanedioic acid
CID 87435712
sodium;1-ethoxydodecane;2-sulfobutanedioic acid
CID 122611329
2-methyl-N-[5-[5-[(2-octoxyacetyl)amino]pentoxy]pentyl]pentanamide
CID 170040572
4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid
CID 6437440
N'-(3-butoxypropyl)-N-heptylbutanediamide
CID 5116303

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid?
The IUPAC name of 4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid (CID 154325849) is 4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid.
What is the SMILES notation for 4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid?
The canonical SMILES for 4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid is CCCCCCCCCCCCOC(CCCCCCCCCCC)CCOCCCNC(=O)CC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid?
The InChIKey is AHRACDBKKZEQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65NO8S/c1-3-5-7-9-11-13-15-17-19-21-27-42-30(23-20-18-16-14-12-10-8-6-4-2)24-28-41-26-22-25-34-32(35)29-31(33(36)37)43(38,39)40/h30-31H,3-29H2,1-2H3,(H,34,35)(H,36,37)(H,38,39,40).
What are the key properties of 4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid?
4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid has a molecular weight of 635.95 g/mol, XLogP of 7.86, 33 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid is sourced from PubChem (CID 154325849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).