[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate

C18H22N2O5 — CID 8847975

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
SMILESC#CCNC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1OC)C(C)C
InChIInChI=1S/C18H22N2O5/c1-5-10-19-15(21)11-25-18(23)16(12(2)3)20-17(22)13-8-6-7-9-14(13)24-4/h1,6-9,12,16H,10-11H2,2-4H3,(H,19,21)(H,20,22)/t16-/m0/s1
InChIKeyXXGQTZHJUQFYQF-INIZCTEOSA-N
MW346.38 g/mol
LogP0.74
Rot. Bonds8

About [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate

[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 8847975) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID8847975
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
SMILESC#CCNC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1OC)C(C)C
InChIInChI=1S/C18H22N2O5/c1-5-10-19-15(21)11-25-18(23)16(12(2)3)20-17(22)13-8-6-7-9-14(13)24-4/h1,6-9,12,16H,10-11H2,2-4H3,(H,19,21)(H,20,22)/t16-/m0/s1
InChIKeyXXGQTZHJUQFYQF-INIZCTEOSA-N
XLogP0.74
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847899
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 8848035
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847966
2-methoxy-N-[(3S)-4-methylpent-1-yn-3-yl]benzamide
CID 167135250
N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 78799665
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847927
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 40856169
(2-amino-2-oxoethyl) (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568691
methyl 2-[(2-hydroxy-3-methoxybenzoyl)amino]-3-methylbutanoate
CID 43386285
[2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 2599071
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926831
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 55305855

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate (CID 8847975) is [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate is C#CCNC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1OC)C(C)C.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is XXGQTZHJUQFYQF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-5-10-19-15(21)11-25-18(23)16(12(2)3)20-17(22)13-8-6-7-9-14(13)24-4/h1,6-9,12,16H,10-11H2,2-4H3,(H,19,21)(H,20,22)/t16-/m0/s1.
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 346.38 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 8847975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).