[(2R,3S,4S)-4-methyl-6-[(Z)-non-1-enyl]-3-propoxyoxan-2-yl] 2-aminoacetate

C20H37NO4 — CID 67672328

IUPAC[(2R,3S,4S)-4-methyl-6-[(Z)-non-1-enyl]-3-propoxyoxan-2-yl] 2-aminoacetate
SMILESCCCCCCC/C=C\C1C[C@H](C)[C@H](OCCC)[C@@H](OC(=O)CN)O1
InChIInChI=1S/C20H37NO4/c1-4-6-7-8-9-10-11-12-17-14-16(3)19(23-13-5-2)20(24-17)25-18(22)15-21/h11-12,16-17,19-20H,4-10,13-15,21H2,1-3H3/b12-11-/t16-,17?,19-,20+/m0/s1
InChIKeyRMQKRWUXVKSXAD-YLTPUGNASA-N
MW355.52 g/mol
LogP3.95
Rot. Bonds12

About [(2R,3S,4S)-4-methyl-6-[(Z)-non-1-enyl]-3-propoxyoxan-2-yl] 2-aminoacetate

[(2R,3S,4S)-4-methyl-6-[(Z)-non-1-enyl]-3-propoxyoxan-2-yl] 2-aminoacetate (PubChem CID 67672328) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is [(2R,3S,4S)-4-methyl-6-[(Z)-non-1-enyl]-3-propoxyoxan-2-yl] 2-aminoacetate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-methyl-6-[(Z)-non-1-enyl]-3-propoxyoxan-2-yl] 2-aminoacetate
PubChem CID67672328
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Name[(2R,3S,4S)-4-methyl-6-[(Z)-non-1-enyl]-3-propoxyoxan-2-yl] 2-aminoacetate
SMILESCCCCCCC/C=C\C1C[C@H](C)[C@H](OCCC)[C@@H](OC(=O)CN)O1
InChIInChI=1S/C20H37NO4/c1-4-6-7-8-9-10-11-12-17-14-16(3)19(23-13-5-2)20(24-17)25-18(22)15-21/h11-12,16-17,19-20H,4-10,13-15,21H2,1-3H3/b12-11-/t16-,17?,19-,20+/m0/s1
InChIKeyRMQKRWUXVKSXAD-YLTPUGNASA-N
XLogP3.95
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S)-2-dec-1-enyl-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate
CID 67879762
[(2S,3R,4S,5S)-2-[(E)-dec-1-enyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate
CID 67673864
4-hept-1-enyloxetan-2-ol
CID 140814520
nonadec-10-enyl 2-aminoacetate
CID 90782859
[(2S,3R,4S,5R)-5-ethoxy-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate
CID 67803869
[(6S,7S,10S)-10-methyl-7-non-1-enyl-1,4,8-trioxaspiro[4.5]decan-6-yl] 2-aminoacetate
CID 67673523
[(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 165379544
[(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 164733217
2-non-1-enylcyclopropane-1-carboxylic acid
CID 57032997
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyoxane-2-carboxylate
CID 171392391
(2-aminoacetyl) (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 171919221
propyl (Z)-octadec-9-enoate
CID 5356106

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-methyl-6-[(Z)-non-1-enyl]-3-propoxyoxan-2-yl] 2-aminoacetate?
The IUPAC name of [(2R,3S,4S)-4-methyl-6-[(Z)-non-1-enyl]-3-propoxyoxan-2-yl] 2-aminoacetate (CID 67672328) is [(2R,3S,4S)-4-methyl-6-[(Z)-non-1-enyl]-3-propoxyoxan-2-yl] 2-aminoacetate.
What is the SMILES notation for [(2R,3S,4S)-4-methyl-6-[(Z)-non-1-enyl]-3-propoxyoxan-2-yl] 2-aminoacetate?
The canonical SMILES for [(2R,3S,4S)-4-methyl-6-[(Z)-non-1-enyl]-3-propoxyoxan-2-yl] 2-aminoacetate is CCCCCCC/C=C\C1C[C@H](C)[C@H](OCCC)[C@@H](OC(=O)CN)O1.
What is the InChIKey of [(2R,3S,4S)-4-methyl-6-[(Z)-non-1-enyl]-3-propoxyoxan-2-yl] 2-aminoacetate?
The InChIKey is RMQKRWUXVKSXAD-YLTPUGNASA-N. The full InChI is InChI=1S/C20H37NO4/c1-4-6-7-8-9-10-11-12-17-14-16(3)19(23-13-5-2)20(24-17)25-18(22)15-21/h11-12,16-17,19-20H,4-10,13-15,21H2,1-3H3/b12-11-/t16-,17?,19-,20+/m0/s1.
What are the key properties of [(2R,3S,4S)-4-methyl-6-[(Z)-non-1-enyl]-3-propoxyoxan-2-yl] 2-aminoacetate?
[(2R,3S,4S)-4-methyl-6-[(Z)-non-1-enyl]-3-propoxyoxan-2-yl] 2-aminoacetate has a molecular weight of 355.52 g/mol, XLogP of 3.95, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-methyl-6-[(Z)-non-1-enyl]-3-propoxyoxan-2-yl] 2-aminoacetate is sourced from PubChem (CID 67672328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).