prop-2-enyl 2-[[3-methoxy-2-(propanoylamino)propanoyl]amino]-5-oxohexanoate

C16H26N2O6 — CID 59064977

IUPACprop-2-enyl 2-[[3-methoxy-2-(propanoylamino)propanoyl]amino]-5-oxohexanoate
SMILESC=CCOC(=O)C(CCC(C)=O)NC(=O)C(COC)NC(=O)CC
InChIInChI=1S/C16H26N2O6/c1-5-9-24-16(22)12(8-7-11(3)19)18-15(21)13(10-23-4)17-14(20)6-2/h5,12-13H,1,6-10H2,2-4H3,(H,17,20)(H,18,21)
InChIKeyDHPYCJWMUDWZJP-UHFFFAOYSA-N
MW342.39 g/mol
LogP0.11
Rot. Bonds12

About prop-2-enyl 2-[[3-methoxy-2-(propanoylamino)propanoyl]amino]-5-oxohexanoate

prop-2-enyl 2-[[3-methoxy-2-(propanoylamino)propanoyl]amino]-5-oxohexanoate (PubChem CID 59064977) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is prop-2-enyl 2-[[3-methoxy-2-(propanoylamino)propanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[3-methoxy-2-(propanoylamino)propanoyl]amino]-5-oxohexanoate
PubChem CID59064977
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Nameprop-2-enyl 2-[[3-methoxy-2-(propanoylamino)propanoyl]amino]-5-oxohexanoate
SMILESC=CCOC(=O)C(CCC(C)=O)NC(=O)C(COC)NC(=O)CC
InChIInChI=1S/C16H26N2O6/c1-5-9-24-16(22)12(8-7-11(3)19)18-15(21)13(10-23-4)17-14(20)6-2/h5,12-13H,1,6-10H2,2-4H3,(H,17,20)(H,18,21)
InChIKeyDHPYCJWMUDWZJP-UHFFFAOYSA-N
XLogP0.11
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164671306
l-Norleucyl-l-norleucine, N-allyloxycarbonyl-, ethyl ester
CID 91725590
l-Norleucyl-l-norleucine, N-allyloxycarbonyl-, allyl ester
CID 91725591
l-Norleucyl-l-norleucine, N-allyloxycarbonyl-, propyl ester
CID 91725602
l-Norleucyl-l-norleucine, N-allyloxycarbonyl-, hexyl ester
CID 91725729
Prop-2-enyl 2-[[3-methoxy-2-(phosphanylamino)propanoyl]amino]-3-methyl-5-oxohexanoate
CID 20806816
5-O-methyl 1-O-prop-2-enyl 2-[[2-[(2-aminoacetyl)amino]-3-methoxypropanoyl]amino]pentanedioate
CID 58695621
5-O-methyl 1-O-prop-2-enyl 2-[(2-amino-3-methoxypropanoyl)amino]pentanedioate
CID 58695627
Prop-2-enyl 2-[(3-methoxy-2-methylpropanoyl)amino]-5-oxohexanoate
CID 59065000
Prop-2-enyl 2-[[3-methoxy-2-[[2-[[4-methoxy-2-[2-[[4-methoxy-2-[[2-methyl-5-(methylamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxohexanoate
CID 59065002
H-DL-Asp(OMe)-Gly-DL-Ser(Me)-DL-Glu(Me)-Oallyl
CID 59065018
H-DL-Orn(Me)-DL-Asp(OMe)-DL-Ala-DL-Asp(OMe)-Gly-DL-Ser(Me)-DL-Glu(Me)-Oallyl
CID 59065020

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[3-methoxy-2-(propanoylamino)propanoyl]amino]-5-oxohexanoate?
The IUPAC name of prop-2-enyl 2-[[3-methoxy-2-(propanoylamino)propanoyl]amino]-5-oxohexanoate (CID 59064977) is prop-2-enyl 2-[[3-methoxy-2-(propanoylamino)propanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for prop-2-enyl 2-[[3-methoxy-2-(propanoylamino)propanoyl]amino]-5-oxohexanoate?
The canonical SMILES for prop-2-enyl 2-[[3-methoxy-2-(propanoylamino)propanoyl]amino]-5-oxohexanoate is C=CCOC(=O)C(CCC(C)=O)NC(=O)C(COC)NC(=O)CC.
What is the InChIKey of prop-2-enyl 2-[[3-methoxy-2-(propanoylamino)propanoyl]amino]-5-oxohexanoate?
The InChIKey is DHPYCJWMUDWZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O6/c1-5-9-24-16(22)12(8-7-11(3)19)18-15(21)13(10-23-4)17-14(20)6-2/h5,12-13H,1,6-10H2,2-4H3,(H,17,20)(H,18,21).
What are the key properties of prop-2-enyl 2-[[3-methoxy-2-(propanoylamino)propanoyl]amino]-5-oxohexanoate?
prop-2-enyl 2-[[3-methoxy-2-(propanoylamino)propanoyl]amino]-5-oxohexanoate has a molecular weight of 342.39 g/mol, XLogP of 0.11, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[3-methoxy-2-(propanoylamino)propanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 59064977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).