prop-2-enyl N-[(3S,8R)-12-[4-(hydroxymethyl)phenyl]-2,8-dimethyl-4,9-dioxododecan-3-yl]carbamate

C25H37NO5 — CID 138503040

IUPACprop-2-enyl N-[(3S,8R)-12-[4-(hydroxymethyl)phenyl]-2,8-dimethyl-4,9-dioxododecan-3-yl]carbamate
SMILESC=CCOC(=O)N[C@H](C(=O)CCC[C@@H](C)C(=O)CCCc1ccc(CO)cc1)C(C)C
InChIInChI=1S/C25H37NO5/c1-5-16-31-25(30)26-24(18(2)3)23(29)11-6-8-19(4)22(28)10-7-9-20-12-14-21(17-27)15-13-20/h5,12-15,18-19,24,27H,1,6-11,16-17H2,2-4H3,(H,26,30)/t19-,24+/m1/s1
InChIKeyMDLIFJSPMQPXCR-DVECYGJZSA-N
MW431.57 g/mol
LogP4.38
Rot. Bonds15

About prop-2-enyl N-[(3S,8R)-12-[4-(hydroxymethyl)phenyl]-2,8-dimethyl-4,9-dioxododecan-3-yl]carbamate

prop-2-enyl N-[(3S,8R)-12-[4-(hydroxymethyl)phenyl]-2,8-dimethyl-4,9-dioxododecan-3-yl]carbamate (PubChem CID 138503040) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is prop-2-enyl N-[(3S,8R)-12-[4-(hydroxymethyl)phenyl]-2,8-dimethyl-4,9-dioxododecan-3-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(3S,8R)-12-[4-(hydroxymethyl)phenyl]-2,8-dimethyl-4,9-dioxododecan-3-yl]carbamate
PubChem CID138503040
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Nameprop-2-enyl N-[(3S,8R)-12-[4-(hydroxymethyl)phenyl]-2,8-dimethyl-4,9-dioxododecan-3-yl]carbamate
SMILESC=CCOC(=O)N[C@H](C(=O)CCC[C@@H](C)C(=O)CCCc1ccc(CO)cc1)C(C)C
InChIInChI=1S/C25H37NO5/c1-5-16-31-25(30)26-24(18(2)3)23(29)11-6-8-19(4)22(28)10-7-9-20-12-14-21(17-27)15-13-20/h5,12-15,18-19,24,27H,1,6-11,16-17H2,2-4H3,(H,26,30)/t19-,24+/m1/s1
InChIKeyMDLIFJSPMQPXCR-DVECYGJZSA-N
XLogP4.38
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 14-[4-(hydroxymethyl)phenyl]-10-methyl-6,11-dioxo-5-propan-2-yltetradecanoate
CID 123858540
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CID 123840908
prop-2-enyl 5-[[2-[4-(hydroxymethyl)phenoxy]-2-oxoethyl]carbamoyl]-6-methylheptanoate
CID 123362353
prop-2-enyl N-[(5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 155783827
prop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101336346
prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 126513725
5-hydroxy-4-oxo-7-phenyl-3-(prop-2-enoxycarbonylamino)heptanoic acid
CID 19922227
hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 91722408
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 155817769
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid
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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(3S,8R)-12-[4-(hydroxymethyl)phenyl]-2,8-dimethyl-4,9-dioxododecan-3-yl]carbamate?
The IUPAC name of prop-2-enyl N-[(3S,8R)-12-[4-(hydroxymethyl)phenyl]-2,8-dimethyl-4,9-dioxododecan-3-yl]carbamate (CID 138503040) is prop-2-enyl N-[(3S,8R)-12-[4-(hydroxymethyl)phenyl]-2,8-dimethyl-4,9-dioxododecan-3-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(3S,8R)-12-[4-(hydroxymethyl)phenyl]-2,8-dimethyl-4,9-dioxododecan-3-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[(3S,8R)-12-[4-(hydroxymethyl)phenyl]-2,8-dimethyl-4,9-dioxododecan-3-yl]carbamate is C=CCOC(=O)N[C@H](C(=O)CCC[C@@H](C)C(=O)CCCc1ccc(CO)cc1)C(C)C.
What is the InChIKey of prop-2-enyl N-[(3S,8R)-12-[4-(hydroxymethyl)phenyl]-2,8-dimethyl-4,9-dioxododecan-3-yl]carbamate?
The InChIKey is MDLIFJSPMQPXCR-DVECYGJZSA-N. The full InChI is InChI=1S/C25H37NO5/c1-5-16-31-25(30)26-24(18(2)3)23(29)11-6-8-19(4)22(28)10-7-9-20-12-14-21(17-27)15-13-20/h5,12-15,18-19,24,27H,1,6-11,16-17H2,2-4H3,(H,26,30)/t19-,24+/m1/s1.
What are the key properties of prop-2-enyl N-[(3S,8R)-12-[4-(hydroxymethyl)phenyl]-2,8-dimethyl-4,9-dioxododecan-3-yl]carbamate?
prop-2-enyl N-[(3S,8R)-12-[4-(hydroxymethyl)phenyl]-2,8-dimethyl-4,9-dioxododecan-3-yl]carbamate has a molecular weight of 431.57 g/mol, XLogP of 4.38, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(3S,8R)-12-[4-(hydroxymethyl)phenyl]-2,8-dimethyl-4,9-dioxododecan-3-yl]carbamate is sourced from PubChem (CID 138503040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).