(2R)-4-(acetyloxymethyl)-2-(methoxycarbonylamino)-3-methylidenepent-4-enoic acid

C11H15NO6 — CID 101394658

IUPAC(2R)-4-(acetyloxymethyl)-2-(methoxycarbonylamino)-3-methylidenepent-4-enoic acid
SMILESC=C(COC(C)=O)C(=C)[C@@H](NC(=O)OC)C(=O)O
InChIInChI=1S/C11H15NO6/c1-6(5-18-8(3)13)7(2)9(10(14)15)12-11(16)17-4/h9H,1-2,5H2,3-4H3,(H,12,16)(H,14,15)/t9-/m1/s1
InChIKeyXYENYNBEFKXFFF-SECBINFHSA-N
MW257.24 g/mol
LogP0.47
Rot. Bonds6

About (2R)-4-(acetyloxymethyl)-2-(methoxycarbonylamino)-3-methylidenepent-4-enoic acid

(2R)-4-(acetyloxymethyl)-2-(methoxycarbonylamino)-3-methylidenepent-4-enoic acid (PubChem CID 101394658) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is (2R)-4-(acetyloxymethyl)-2-(methoxycarbonylamino)-3-methylidenepent-4-enoic acid.

Molecular Properties

Compound Name(2R)-4-(acetyloxymethyl)-2-(methoxycarbonylamino)-3-methylidenepent-4-enoic acid
PubChem CID101394658
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name(2R)-4-(acetyloxymethyl)-2-(methoxycarbonylamino)-3-methylidenepent-4-enoic acid
SMILESC=C(COC(C)=O)C(=C)[C@@H](NC(=O)OC)C(=O)O
InChIInChI=1S/C11H15NO6/c1-6(5-18-8(3)13)7(2)9(10(14)15)12-11(16)17-4/h9H,1-2,5H2,3-4H3,(H,12,16)(H,14,15)/t9-/m1/s1
InChIKeyXYENYNBEFKXFFF-SECBINFHSA-N
XLogP0.47
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate
CID 54165995
5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid
CID 70084468
methyl 2-prop-1-en-2-yloxyacetate
CID 90436519
2-amino-2-(methoxycarbonylamino)acetic acid
CID 129058062
2-(methoxymethoxy)prop-2-enyl acetate
CID 10511152
methyl N-(2,4-dioxohexan-3-yl)carbamate
CID 123508434
prop-2-enyl 2-(acetyloxymethyl)prop-2-enoate
CID 87121209
2-methoxyethyl acetate;2-methylprop-2-enoic acid
CID 162012493
(2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid
CID 71407923
(2S)-4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 146999621
bis(2-acetyloxyacetic acid);palladium
CID 156697217
2-acetamido-3-methylbut-3-enoic acid
CID 112692957

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(acetyloxymethyl)-2-(methoxycarbonylamino)-3-methylidenepent-4-enoic acid?
The IUPAC name of (2R)-4-(acetyloxymethyl)-2-(methoxycarbonylamino)-3-methylidenepent-4-enoic acid (CID 101394658) is (2R)-4-(acetyloxymethyl)-2-(methoxycarbonylamino)-3-methylidenepent-4-enoic acid.
What is the SMILES notation for (2R)-4-(acetyloxymethyl)-2-(methoxycarbonylamino)-3-methylidenepent-4-enoic acid?
The canonical SMILES for (2R)-4-(acetyloxymethyl)-2-(methoxycarbonylamino)-3-methylidenepent-4-enoic acid is C=C(COC(C)=O)C(=C)[C@@H](NC(=O)OC)C(=O)O.
What is the InChIKey of (2R)-4-(acetyloxymethyl)-2-(methoxycarbonylamino)-3-methylidenepent-4-enoic acid?
The InChIKey is XYENYNBEFKXFFF-SECBINFHSA-N. The full InChI is InChI=1S/C11H15NO6/c1-6(5-18-8(3)13)7(2)9(10(14)15)12-11(16)17-4/h9H,1-2,5H2,3-4H3,(H,12,16)(H,14,15)/t9-/m1/s1.
What are the key properties of (2R)-4-(acetyloxymethyl)-2-(methoxycarbonylamino)-3-methylidenepent-4-enoic acid?
(2R)-4-(acetyloxymethyl)-2-(methoxycarbonylamino)-3-methylidenepent-4-enoic acid has a molecular weight of 257.24 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(acetyloxymethyl)-2-(methoxycarbonylamino)-3-methylidenepent-4-enoic acid is sourced from PubChem (CID 101394658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).