3,3-dimethyl-2-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]butanoic acid

C10H17N5O3 — CID 116537012

IUPAC3,3-dimethyl-2-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]butanoic acid
SMILESCC(NC(=O)C(C(=O)O)C(C)(C)C)c1nn[nH]n1
InChIInChI=1S/C10H17N5O3/c1-5(7-12-14-15-13-7)11-8(16)6(9(17)18)10(2,3)4/h5-6H,1-4H3,(H,11,16)(H,17,18)(H,12,13,14,15)
InChIKeyAHSFINJWWRLHKH-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.12
Rot. Bonds4

About 3,3-dimethyl-2-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]butanoic acid

3,3-dimethyl-2-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]butanoic acid (PubChem CID 116537012) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3,3-dimethyl-2-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]butanoic acid
PubChem CID116537012
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name3,3-dimethyl-2-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]butanoic acid
SMILESCC(NC(=O)C(C(=O)O)C(C)(C)C)c1nn[nH]n1
InChIInChI=1S/C10H17N5O3/c1-5(7-12-14-15-13-7)11-8(16)6(9(17)18)10(2,3)4/h5-6H,1-4H3,(H,11,16)(H,17,18)(H,12,13,14,15)
InChIKeyAHSFINJWWRLHKH-UHFFFAOYSA-N
XLogP0.12
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide
CID 78977288
2-[(2-methylpropan-2-yl)oxy]-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide
CID 112603262
2,2,3-trimethyl-3-[1-(2H-tetrazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 65263810
(2S)-2-amino-N-[1-(2H-tetrazol-5-yl)ethyl]pentanamide
CID 107569502
2-phenoxy-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide
CID 60929573
(2S)-4-amino-4-oxo-2-[1-(2H-tetrazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 63717941
2,2,3,3-tetramethyl-N-[1-(2H-tetrazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 66477311
2-hydroxy-4-[1-(2H-tetrazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 107839418
5-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427037
N-[1-(2H-tetrazol-5-yl)ethyl]but-3-enamide
CID 62679492
1-methyl-3-[1-(2H-tetrazol-5-yl)ethyl]thiourea
CID 116507980
N-[1-(2H-tetrazol-5-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103209251

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]butanoic acid (CID 116537012) is 3,3-dimethyl-2-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]butanoic acid is CC(NC(=O)C(C(=O)O)C(C)(C)C)c1nn[nH]n1.
What is the InChIKey of 3,3-dimethyl-2-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]butanoic acid?
The InChIKey is AHSFINJWWRLHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-5(7-12-14-15-13-7)11-8(16)6(9(17)18)10(2,3)4/h5-6H,1-4H3,(H,11,16)(H,17,18)(H,12,13,14,15).
What are the key properties of 3,3-dimethyl-2-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]butanoic acid?
3,3-dimethyl-2-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]butanoic acid has a molecular weight of 255.28 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]butanoic acid is sourced from PubChem (CID 116537012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).