[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate

C19H24N2O4 — CID 8882676

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
SMILESC#CCNC(=O)COC(=O)[C@H](C)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H24N2O4/c1-6-11-20-16(22)12-25-18(24)13(2)21-17(23)14-7-9-15(10-8-14)19(3,4)5/h1,7-10,13H,11-12H2,2-5H3,(H,20,22)(H,21,23)/t13-/m0/s1
InChIKeyUWFWXBRYZDRXFA-ZDUSSCGKSA-N
MW344.41 g/mol
LogP1.39
Rot. Bonds6

About [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate

[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate (PubChem CID 8882676) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
PubChem CID8882676
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
SMILESC#CCNC(=O)COC(=O)[C@H](C)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H24N2O4/c1-6-11-20-16(22)12-25-18(24)13(2)21-17(23)14-7-9-15(10-8-14)19(3,4)5/h1,7-10,13H,11-12H2,2-5H3,(H,20,22)(H,21,23)/t13-/m0/s1
InChIKeyUWFWXBRYZDRXFA-ZDUSSCGKSA-N
XLogP1.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880507
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882191
[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882512
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882183
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882206
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882621
[2-(2-acetylanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882338
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882131
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841962
4-tert-butyl-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 8750199
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide
CID 61121057
methyl 2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]pent-4-ynoate
CID 122152382

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate (CID 8882676) is [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate is C#CCNC(=O)COC(=O)[C@H](C)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The InChIKey is UWFWXBRYZDRXFA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-6-11-20-16(22)12-25-18(24)13(2)21-17(23)14-7-9-15(10-8-14)19(3,4)5/h1,7-10,13H,11-12H2,2-5H3,(H,20,22)(H,21,23)/t13-/m0/s1.
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate has a molecular weight of 344.41 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate is sourced from PubChem (CID 8882676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).