(2S)-2-[(E)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]morpholine-4-carboxylic acid

C20H32N2O5 — CID 138539414

IUPAC(2S)-2-[(E)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]morpholine-4-carboxylic acid
SMILESC=CC[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C/C(C)[C@H]2CN(C(=O)O)CCO2)C[C@@H]1C
InChIInChI=1S/C20H32N2O5/c1-5-6-17-14(3)11-16(15(4)27-17)21-19(23)8-7-13(2)18-12-22(20(24)25)9-10-26-18/h5,7-8,13-18H,1,6,9-12H2,2-4H3,(H,21,23)(H,24,25)/b8-7+/t13?,14-,15+,16+,17-,18+/m0/s1
InChIKeyOEJSBABKAMJZAF-IWYIMFSUSA-N
MW380.49 g/mol
LogP2.43
Rot. Bonds6

About (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]morpholine-4-carboxylic acid

(2S)-2-[(E)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]morpholine-4-carboxylic acid (PubChem CID 138539414) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(E)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]morpholine-4-carboxylic acid
PubChem CID138539414
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Name(2S)-2-[(E)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]morpholine-4-carboxylic acid
SMILESC=CC[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C/C(C)[C@H]2CN(C(=O)O)CCO2)C[C@@H]1C
InChIInChI=1S/C20H32N2O5/c1-5-6-17-14(3)11-16(15(4)27-17)21-19(23)8-7-13(2)18-12-22(20(24)25)9-10-26-18/h5,7-8,13-18H,1,6,9-12H2,2-4H3,(H,21,23)(H,24,25)/b8-7+/t13?,14-,15+,16+,17-,18+/m0/s1
InChIKeyOEJSBABKAMJZAF-IWYIMFSUSA-N
XLogP2.43
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]morpholine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 90926430
(Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide
CID 126480989
[(E,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 87266765
[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 138977447
[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methane
CID 159718434
(Z)-N-[6-[(2E,4E)-3,6-dimethylocta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
CID 144618423
(Z)-4-hydroxy-N-[6-[(2E,4E)-5-(4-hydroxy-4-methyloxan-2-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide
CID 134550106
(Z)-N-[2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]-4-(3,4,5-trimethyl-3H-1,2,4-triazol-2-yl)pent-2-enamide
CID 138495616
(Z)-N-[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
CID 134550377
(Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,6S)-3-hydroxy-6-methoxy-6-methyl-4-methylideneoxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide
CID 101135680
2-[(6R)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-5-hydroxy-4-methylideneoxan-2-yl]acetic acid
CID 144618167
[5-[[6-[5-(3,6-dihydroxy-4,4,6-trimethyloxan-2-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 123539846

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]morpholine-4-carboxylic acid (CID 138539414) is (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]morpholine-4-carboxylic acid is C=CC[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C/C(C)[C@H]2CN(C(=O)O)CCO2)C[C@@H]1C.
What is the InChIKey of (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]morpholine-4-carboxylic acid?
The InChIKey is OEJSBABKAMJZAF-IWYIMFSUSA-N. The full InChI is InChI=1S/C20H32N2O5/c1-5-6-17-14(3)11-16(15(4)27-17)21-19(23)8-7-13(2)18-12-22(20(24)25)9-10-26-18/h5,7-8,13-18H,1,6,9-12H2,2-4H3,(H,21,23)(H,24,25)/b8-7+/t13?,14-,15+,16+,17-,18+/m0/s1.
What are the key properties of (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]morpholine-4-carboxylic acid?
(2S)-2-[(E)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]morpholine-4-carboxylic acid has a molecular weight of 380.49 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]morpholine-4-carboxylic acid is sourced from PubChem (CID 138539414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).