methyl 2-[[(2S)-2-amino-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid

C13H19F3N2O6 — CID 87404217

IUPACmethyl 2-[[(2S)-2-amino-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid
SMILESCC#COC[C@H](N)C(=O)NC(C)(C)C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C11H18N2O4.C2HF3O2/c1-5-6-17-7-8(12)9(14)13-11(2,3)10(15)16-4;3-2(4,5)1(6)7/h8H,7,12H2,1-4H3,(H,13,14);(H,6,7)/t8-;/m0./s1
InChIKeyUDOUYQDPRHQRJH-QRPNPIFTSA-N
MW356.30 g/mol
LogP0.01
Rot. Bonds5

About methyl 2-[[(2S)-2-amino-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid

methyl 2-[[(2S)-2-amino-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 87404217) has the molecular formula C13H19F3N2O6 and a molecular weight of 356.30 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-amino-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-amino-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid
PubChem CID87404217
Molecular FormulaC13H19F3N2O6
Molecular Weight356.30 g/mol
Exact Mass356.12
IUPAC Namemethyl 2-[[(2S)-2-amino-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid
SMILESCC#COC[C@H](N)C(=O)NC(C)(C)C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C11H18N2O4.C2HF3O2/c1-5-6-17-7-8(12)9(14)13-11(2,3)10(15)16-4;3-2(4,5)1(6)7/h8H,7,12H2,1-4H3,(H,13,14);(H,6,7)/t8-;/m0./s1
InChIKeyUDOUYQDPRHQRJH-QRPNPIFTSA-N
XLogP0.01
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-amino-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[[(2S)-2-amino-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid (CID 87404217) is methyl 2-[[(2S)-2-amino-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[[(2S)-2-amino-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[[(2S)-2-amino-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid is CC#COC[C@H](N)C(=O)NC(C)(C)C(=O)OC.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[[(2S)-2-amino-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is UDOUYQDPRHQRJH-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H18N2O4.C2HF3O2/c1-5-6-17-7-8(12)9(14)13-11(2,3)10(15)16-4;3-2(4,5)1(6)7/h8H,7,12H2,1-4H3,(H,13,14);(H,6,7)/t8-;/m0./s1.
What are the key properties of methyl 2-[[(2S)-2-amino-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid?
methyl 2-[[(2S)-2-amino-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 356.30 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-amino-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87404217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).