methyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate

C9H13NO4 — CID 44542821

IUPACmethyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate
SMILESC#CCOC[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C9H13NO4/c1-4-5-14-6-8(9(12)13-3)10-7(2)11/h1,8H,5-6H2,2-3H3,(H,10,11)/t8-/m0/s1
InChIKeyBQPDCCFTSGHWGR-QMMMGPOBSA-N
MW199.21 g/mol
LogP-0.69
Rot. Bonds5

About methyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate

methyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate (PubChem CID 44542821) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate
PubChem CID44542821
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate
SMILESC#CCOC[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C9H13NO4/c1-4-5-14-6-8(9(12)13-3)10-7(2)11/h1,8H,5-6H2,2-3H3,(H,10,11)/t8-/m0/s1
InChIKeyBQPDCCFTSGHWGR-QMMMGPOBSA-N
XLogP-0.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-acetamido-3-prop-2-ynoxypropanoate
CID 75046402
methyl 2-acetamido-3-[2-(2-methylpropoxy)ethoxy]propanoate
CID 106446620
methyl 2-acetamido-3-acetyloxypropanoate
CID 538243
(2R)-2-acetamido-N-benzyl-3-prop-2-ynoxypropanamide
CID 44543282
methyl 2-acetamido-3-(cyclopropylmethoxy)propanoate
CID 65443972
methyl 2-acetamido-3-(3,3-dimethylbutoxy)propanoate
CID 66233558
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl 2-acetamidohex-4-ynoate
CID 88545057
methyl (2S)-2-acetamidobutanoate
CID 11084154
methyl (2R)-2-acetamido-3-(2-azidoethoxy)propanoate
CID 44542973
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate (CID 44542821) is methyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate is C#CCOC[C@H](NC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate?
The InChIKey is BQPDCCFTSGHWGR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13NO4/c1-4-5-14-6-8(9(12)13-3)10-7(2)11/h1,8H,5-6H2,2-3H3,(H,10,11)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate?
methyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate has a molecular weight of 199.21 g/mol, XLogP of -0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate is sourced from PubChem (CID 44542821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).