[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate

C15H15N5O3 — CID 8509935

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate
SMILESC#CCNC(=O)COC(=O)[C@H](Cc1ccccc1)n1cnnn1
InChIInChI=1S/C15H15N5O3/c1-2-8-16-14(21)10-23-15(22)13(20-11-17-18-19-20)9-12-6-4-3-5-7-12/h1,3-7,11,13H,8-10H2,(H,16,21)/t13-/m0/s1
InChIKeyYYMLAKAPILSRHN-ZDUSSCGKSA-N
MW313.32 g/mol
LogP-0.25
Rot. Bonds7

About [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate

[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate (PubChem CID 8509935) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate
PubChem CID8509935
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate
SMILESC#CCNC(=O)COC(=O)[C@H](Cc1ccccc1)n1cnnn1
InChIInChI=1S/C15H15N5O3/c1-2-8-16-14(21)10-23-15(22)13(20-11-17-18-19-20)9-12-6-4-3-5-7-12/h1,3-7,11,13H,8-10H2,(H,16,21)/t13-/m0/s1
InChIKeyYYMLAKAPILSRHN-ZDUSSCGKSA-N
XLogP-0.25
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-phenyl-N-prop-2-ynyl-2-(tetrazol-1-yl)propanamide
CID 94393857
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate
CID 8509980
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate
CID 23375160
2-(4-methylphenoxy)ethyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate
CID 8509646
(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 51054807
(2S)-N-[2-(2-fluorophenyl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 33195281
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate
CID 135818910
N-hexyl-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 51229398
N-(2,2-diphenylpropyl)-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 24653885
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate
CID 8509878
(2R)-N-benzhydryl-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 41096542
3-phenyl-N-[(4-propan-2-yloxyphenyl)methyl]-2-(tetrazol-1-yl)propanamide
CID 46447445

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate (CID 8509935) is [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate is C#CCNC(=O)COC(=O)[C@H](Cc1ccccc1)n1cnnn1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate?
The InChIKey is YYMLAKAPILSRHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15N5O3/c1-2-8-16-14(21)10-23-15(22)13(20-11-17-18-19-20)9-12-6-4-3-5-7-12/h1,3-7,11,13H,8-10H2,(H,16,21)/t13-/m0/s1.
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate has a molecular weight of 313.32 g/mol, XLogP of -0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate is sourced from PubChem (CID 8509935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).