3-[methyl-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]amino]propanoic acid

C15H20N6O3 — CID 119362556

IUPAC3-[methyl-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]amino]propanoic acid
SMILESCCC(Nc1nnnn1-c1ccccc1)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C15H20N6O3/c1-3-12(14(24)20(2)10-9-13(22)23)16-15-17-18-19-21(15)11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3,(H,22,23)(H,16,17,19)
InChIKeyBPCDMYFPONYTJC-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.79
Rot. Bonds8

About 3-[methyl-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]amino]propanoic acid

3-[methyl-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]amino]propanoic acid (PubChem CID 119362556) has the molecular formula C15H20N6O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[methyl-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]amino]propanoic acid
PubChem CID119362556
Molecular FormulaC15H20N6O3
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Name3-[methyl-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]amino]propanoic acid
SMILESCCC(Nc1nnnn1-c1ccccc1)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C15H20N6O3/c1-3-12(14(24)20(2)10-9-13(22)23)16-15-17-18-19-21(15)11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3,(H,22,23)(H,16,17,19)
InChIKeyBPCDMYFPONYTJC-UHFFFAOYSA-N
XLogP0.79
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid
CID 120615255
3-methoxy-2-[(1-phenyltetrazol-5-yl)amino]propanoic acid
CID 81077703
1-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]piperidine-4-carboxylic acid
CID 119349526
2-[(1-phenyltetrazol-5-yl)amino]butan-1-ol
CID 43388771
(2R)-N-(1-ethylpyrazol-4-yl)-2-[(1-phenyltetrazol-5-yl)amino]butanamide
CID 95331748
N-[3-(ethylaminomethyl)phenyl]-2-[(1-phenyltetrazol-5-yl)amino]butanamide;dihydrochloride
CID 119438091
2-[[(1-phenyltetrazol-5-yl)amino]methyl]pentanoic acid
CID 65224474
(1R,3R)-1-phenyl-3-[(1-phenyltetrazol-5-yl)amino]butan-1-ol
CID 97325529
methyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate
CID 60631997
N-[(1R)-1-(4-fluorophenyl)ethyl]-1-phenyltetrazol-5-amine
CID 9195049
1-phenyl-N-(1-pyrazol-1-ylpropan-2-yl)tetrazol-5-amine
CID 61462761
2-(hydroxymethyl)-2-[(1-phenyltetrazol-5-yl)amino]propane-1,3-diol
CID 107849570

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]amino]propanoic acid (CID 119362556) is 3-[methyl-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]amino]propanoic acid is CCC(Nc1nnnn1-c1ccccc1)C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]amino]propanoic acid?
The InChIKey is BPCDMYFPONYTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O3/c1-3-12(14(24)20(2)10-9-13(22)23)16-15-17-18-19-21(15)11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3,(H,22,23)(H,16,17,19).
What are the key properties of 3-[methyl-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]amino]propanoic acid?
3-[methyl-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]amino]propanoic acid has a molecular weight of 332.36 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 119362556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).