1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate

C14H17NO4 — CID 11780340

IUPAC1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate
SMILESC=CCOC(=O)C[C@@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO4/c1-2-8-18-13(16)9-12(15)14(17)19-10-11-6-4-3-5-7-11/h2-7,12H,1,8-10,15H2/t12-/m1/s1
InChIKeyASYVIDKNBIKNLO-GFCCVEGCSA-N
MW263.29 g/mol
LogP1.18
Rot. Bonds7

About 1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate

1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate (PubChem CID 11780340) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate
PubChem CID11780340
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate
SMILESC=CCOC(=O)C[C@@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO4/c1-2-8-18-13(16)9-12(15)14(17)19-10-11-6-4-3-5-7-11/h2-7,12H,1,8-10,15H2/t12-/m1/s1
InChIKeyASYVIDKNBIKNLO-GFCCVEGCSA-N
XLogP1.18
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-aminopent-4-enoate;hydrochloride
CID 67440277
1-O-benzyl 4-O-[(2S)-4-[(2S)-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-prop-2-enoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl] (2S)-2-hydroxybutanedioate
CID 10748237
bis(prop-2-enyl) 2-aminobutanedioate
CID 3883747
(3S)-3-amino-4-oxo-4-phenylmethoxybutanoate
CID 51722874
4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate
CID 125471458
benzyl 2,3-diaminopropanoate
CID 19891176
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
benzyl but-3-enoate
CID 11019385
benzyl (2R)-2-amino-3-iodopropanoate
CID 11623654
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate?
The IUPAC name of 1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate (CID 11780340) is 1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate?
The canonical SMILES for 1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate is C=CCOC(=O)C[C@@H](N)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate?
The InChIKey is ASYVIDKNBIKNLO-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17NO4/c1-2-8-18-13(16)9-12(15)14(17)19-10-11-6-4-3-5-7-11/h2-7,12H,1,8-10,15H2/t12-/m1/s1.
What are the key properties of 1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate?
1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate has a molecular weight of 263.29 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate is sourced from PubChem (CID 11780340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).