[1-acetyloxy-3-[2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropan-2-yl] pent-4-enoate

C18H32N2O6S — CID 123584212

IUPAC[1-acetyloxy-3-[2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropan-2-yl] pent-4-enoate
SMILESC=CCCC(=O)OC(COC(C)=O)CSCC(N)C(=O)NC(CC)COC
InChIInChI=1S/C18H32N2O6S/c1-5-7-8-17(22)26-15(10-25-13(3)21)11-27-12-16(19)18(23)20-14(6-2)9-24-4/h5,14-16H,1,6-12,19H2,2-4H3,(H,20,23)
InChIKeyWVETXQATDBHWPI-UHFFFAOYSA-N
MW404.53 g/mol
LogP1.03
Rot. Bonds15

About [1-acetyloxy-3-[2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropan-2-yl] pent-4-enoate

[1-acetyloxy-3-[2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropan-2-yl] pent-4-enoate (PubChem CID 123584212) has the molecular formula C18H32N2O6S and a molecular weight of 404.53 g/mol. Its IUPAC name is [1-acetyloxy-3-[2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropan-2-yl] pent-4-enoate.

Molecular Properties

Compound Name[1-acetyloxy-3-[2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropan-2-yl] pent-4-enoate
PubChem CID123584212
Molecular FormulaC18H32N2O6S
Molecular Weight404.53 g/mol
Exact Mass404.20
IUPAC Name[1-acetyloxy-3-[2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropan-2-yl] pent-4-enoate
SMILESC=CCCC(=O)OC(COC(C)=O)CSCC(N)C(=O)NC(CC)COC
InChIInChI=1S/C18H32N2O6S/c1-5-7-8-17(22)26-15(10-25-13(3)21)11-27-12-16(19)18(23)20-14(6-2)9-24-4/h5,14-16H,1,6-12,19H2,2-4H3,(H,20,23)
InChIKeyWVETXQATDBHWPI-UHFFFAOYSA-N
XLogP1.03
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-3-[2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropan-2-yl] pent-4-enoate?
The IUPAC name of [1-acetyloxy-3-[2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropan-2-yl] pent-4-enoate (CID 123584212) is [1-acetyloxy-3-[2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropan-2-yl] pent-4-enoate.
What is the SMILES notation for [1-acetyloxy-3-[2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropan-2-yl] pent-4-enoate?
The canonical SMILES for [1-acetyloxy-3-[2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropan-2-yl] pent-4-enoate is C=CCCC(=O)OC(COC(C)=O)CSCC(N)C(=O)NC(CC)COC.
What is the InChIKey of [1-acetyloxy-3-[2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropan-2-yl] pent-4-enoate?
The InChIKey is WVETXQATDBHWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O6S/c1-5-7-8-17(22)26-15(10-25-13(3)21)11-27-12-16(19)18(23)20-14(6-2)9-24-4/h5,14-16H,1,6-12,19H2,2-4H3,(H,20,23).
What are the key properties of [1-acetyloxy-3-[2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropan-2-yl] pent-4-enoate?
[1-acetyloxy-3-[2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropan-2-yl] pent-4-enoate has a molecular weight of 404.53 g/mol, XLogP of 1.03, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-3-[2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropan-2-yl] pent-4-enoate is sourced from PubChem (CID 123584212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).