3-[[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid

C17H22N6O4 — CID 122086478

IUPAC3-[[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(NC(=O)N(C)CC(C)C(=O)O)cc1-n1nnnc1C1CC1
InChIInChI=1S/C17H22N6O4/c1-10(16(24)25)9-22(2)17(26)18-12-6-7-14(27-3)13(8-12)23-15(11-4-5-11)19-20-21-23/h6-8,10-11H,4-5,9H2,1-3H3,(H,18,26)(H,24,25)
InChIKeyVTDGDLYVGUGRCU-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.73
Rot. Bonds7

About 3-[[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122086478) has the molecular formula C17H22N6O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-[[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122086478
Molecular FormulaC17H22N6O4
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name3-[[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(NC(=O)N(C)CC(C)C(=O)O)cc1-n1nnnc1C1CC1
InChIInChI=1S/C17H22N6O4/c1-10(16(24)25)9-22(2)17(26)18-12-6-7-14(27-3)13(8-12)23-15(11-4-5-11)19-20-21-23/h6-8,10-11H,4-5,9H2,1-3H3,(H,18,26)(H,24,25)
InChIKeyVTDGDLYVGUGRCU-UHFFFAOYSA-N
XLogP1.73
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

(2S)-2-amino-N-[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]-4-methylpentanamide
CID 119812445
4-(aminomethyl)-N-[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]benzamide
CID 119340060
3-[[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122076235
N-[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]-3-methylfuran-2-carboxamide
CID 71858611
1-[(2R)-butan-2-yl]-3-[4-methoxy-3-(5-methyltetrazol-1-yl)phenyl]-1-methylurea
CID 95317921
3-amino-N-[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119812407
5-amino-N-[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]-2-methylbenzamide
CID 120637506
3-(2-aminophenyl)-N-[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]propanamide;hydrochloride
CID 120611594
3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82859933
3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075590
(2S)-2-amino-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]propanamide
CID 119330131
(2S)-2-amino-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]-4-methylpentanamide
CID 119795296

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122086478) is 3-[[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid is COc1ccc(NC(=O)N(C)CC(C)C(=O)O)cc1-n1nnnc1C1CC1.
What is the InChIKey of 3-[[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is VTDGDLYVGUGRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4/c1-10(16(24)25)9-22(2)17(26)18-12-6-7-14(27-3)13(8-12)23-15(11-4-5-11)19-20-21-23/h6-8,10-11H,4-5,9H2,1-3H3,(H,18,26)(H,24,25).
What are the key properties of 3-[[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 374.40 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-cyclopropyltetrazol-1-yl)-4-methoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122086478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).