methyl (2R,3S)-2-[acetyl(methyl)amino]-3-methoxypent-4-enoate

C10H17NO4 — CID 50900286

IUPACmethyl (2R,3S)-2-[acetyl(methyl)amino]-3-methoxypent-4-enoate
SMILESC=C[C@H](OC)[C@H](C(=O)OC)N(C)C(C)=O
InChIInChI=1S/C10H17NO4/c1-6-8(14-4)9(10(13)15-5)11(3)7(2)12/h6,8-9H,1H2,2-5H3/t8-,9+/m0/s1
InChIKeyBCSIBQNCSBONFN-DTWKUNHWSA-N
MW215.25 g/mol
LogP0.21
Rot. Bonds5

About methyl (2R,3S)-2-[acetyl(methyl)amino]-3-methoxypent-4-enoate

methyl (2R,3S)-2-[acetyl(methyl)amino]-3-methoxypent-4-enoate (PubChem CID 50900286) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl (2R,3S)-2-[acetyl(methyl)amino]-3-methoxypent-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[acetyl(methyl)amino]-3-methoxypent-4-enoate
PubChem CID50900286
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Namemethyl (2R,3S)-2-[acetyl(methyl)amino]-3-methoxypent-4-enoate
SMILESC=C[C@H](OC)[C@H](C(=O)OC)N(C)C(C)=O
InChIInChI=1S/C10H17NO4/c1-6-8(14-4)9(10(13)15-5)11(3)7(2)12/h6,8-9H,1H2,2-5H3/t8-,9+/m0/s1
InChIKeyBCSIBQNCSBONFN-DTWKUNHWSA-N
XLogP0.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[acetyl(methyl)amino]-3-methoxypent-4-enoate?
The IUPAC name of methyl (2R,3S)-2-[acetyl(methyl)amino]-3-methoxypent-4-enoate (CID 50900286) is methyl (2R,3S)-2-[acetyl(methyl)amino]-3-methoxypent-4-enoate.
What is the SMILES notation for methyl (2R,3S)-2-[acetyl(methyl)amino]-3-methoxypent-4-enoate?
The canonical SMILES for methyl (2R,3S)-2-[acetyl(methyl)amino]-3-methoxypent-4-enoate is C=C[C@H](OC)[C@H](C(=O)OC)N(C)C(C)=O.
What is the InChIKey of methyl (2R,3S)-2-[acetyl(methyl)amino]-3-methoxypent-4-enoate?
The InChIKey is BCSIBQNCSBONFN-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H17NO4/c1-6-8(14-4)9(10(13)15-5)11(3)7(2)12/h6,8-9H,1H2,2-5H3/t8-,9+/m0/s1.
What are the key properties of methyl (2R,3S)-2-[acetyl(methyl)amino]-3-methoxypent-4-enoate?
methyl (2R,3S)-2-[acetyl(methyl)amino]-3-methoxypent-4-enoate has a molecular weight of 215.25 g/mol, XLogP of 0.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[acetyl(methyl)amino]-3-methoxypent-4-enoate is sourced from PubChem (CID 50900286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).