2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid

C16H20N4O4 — CID 118499889

IUPAC2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid
SMILESO=C(O)CCCCC(C(=O)O)[C@H](Cc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C16H20N4O4/c21-14(22)9-5-4-8-12(16(23)24)13(15-17-19-20-18-15)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,21,22)(H,23,24)(H,17,18,19,20)/t12?,13-/m0/s1
InChIKeyXJLCCVBKKIRGMI-ABLWVSNPSA-N
MW332.36 g/mol
LogP1.87
Rot. Bonds10

About 2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid

2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid (PubChem CID 118499889) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid.

Molecular Properties

Compound Name2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid
PubChem CID118499889
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid
SMILESO=C(O)CCCCC(C(=O)O)[C@H](Cc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C16H20N4O4/c21-14(22)9-5-4-8-12(16(23)24)13(15-17-19-20-18-15)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,21,22)(H,23,24)(H,17,18,19,20)/t12?,13-/m0/s1
InChIKeyXJLCCVBKKIRGMI-ABLWVSNPSA-N
XLogP1.87
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-2-[2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
CID 123390760
(2R)-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499935
2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid
CID 118499972
4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
CID 123953729
tert-butyl (2S)-6-cyano-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoate
CID 118499860
2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231
(3S,4S)-3-(cyclopropylmethyl)-5-phenyl-4-(2H-tetrazol-5-yl)pentan-2-one
CID 129264669
(2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506138
2-[2-(3-pyridin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123990328
2-[(1S)-2-(6-oxo-1H-pyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499847
(2S)-2-[(1S)-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506037
2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123520308

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid?
The IUPAC name of 2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid (CID 118499889) is 2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid.
What is the SMILES notation for 2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid?
The canonical SMILES for 2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid is O=C(O)CCCCC(C(=O)O)[C@H](Cc1ccccc1)c1nn[nH]n1.
What is the InChIKey of 2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid?
The InChIKey is XJLCCVBKKIRGMI-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H20N4O4/c21-14(22)9-5-4-8-12(16(23)24)13(15-17-19-20-18-15)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,21,22)(H,23,24)(H,17,18,19,20)/t12?,13-/m0/s1.
What are the key properties of 2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid?
2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid has a molecular weight of 332.36 g/mol, XLogP of 1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid is sourced from PubChem (CID 118499889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).