2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-2-(oxan-3-yl)acetic acid

C16H18ClN5O4 — CID 120548405

IUPAC2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C16H18ClN5O4/c17-12-5-3-10(4-6-12)15-19-21-22(20-15)8-13(23)18-14(16(24)25)11-2-1-7-26-9-11/h3-6,11,14H,1-2,7-9H2,(H,18,23)(H,24,25)
InChIKeyKMPSCWFPLFYSHQ-UHFFFAOYSA-N
MW379.80 g/mol
LogP0.99
Rot. Bonds6

About 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-2-(oxan-3-yl)acetic acid

2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120548405) has the molecular formula C16H18ClN5O4 and a molecular weight of 379.80 g/mol. Its IUPAC name is 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120548405
Molecular FormulaC16H18ClN5O4
Molecular Weight379.80 g/mol
Exact Mass379.10
IUPAC Name2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C16H18ClN5O4/c17-12-5-3-10(4-6-12)15-19-21-22(20-15)8-13(23)18-14(16(24)25)11-2-1-7-26-9-11/h3-6,11,14H,1-2,7-9H2,(H,18,23)(H,24,25)
InChIKeyKMPSCWFPLFYSHQ-UHFFFAOYSA-N
XLogP0.99
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid
CID 120547450
cis-(1R,3S)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678264
N-(dicyclopropylmethyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 29466684
2-[(5-chloro-2-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120690229
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide
CID 46608299
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]acetamide
CID 110164165
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 8850893
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide;hydrochloride
CID 119458083
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 4825781
2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548176
N-[(1R)-1-cyclopropylethyl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 8685045
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547485

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-2-(oxan-3-yl)acetic acid (CID 120548405) is 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-2-(oxan-3-yl)acetic acid is O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is KMPSCWFPLFYSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O4/c17-12-5-3-10(4-6-12)15-19-21-22(20-15)8-13(23)18-14(16(24)25)11-2-1-7-26-9-11/h3-6,11,14H,1-2,7-9H2,(H,18,23)(H,24,25).
What are the key properties of 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 379.80 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120548405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).