(2S)-3-methyl-2-[[1-(3-phenylpropyl)tetrazol-5-yl]methylamino]butanoic acid

C16H23N5O2 — CID 155512665

IUPAC(2S)-3-methyl-2-[[1-(3-phenylpropyl)tetrazol-5-yl]methylamino]butanoic acid
SMILESCC(C)[C@H](NCc1nnnn1CCCc1ccccc1)C(=O)O
InChIInChI=1S/C16H23N5O2/c1-12(2)15(16(22)23)17-11-14-18-19-20-21(14)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12,15,17H,6,9-11H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyIZWNBCSYCSIDRX-HNNXBMFYSA-N
MW317.39 g/mol
LogP1.50
Rot. Bonds9

About (2S)-3-methyl-2-[[1-(3-phenylpropyl)tetrazol-5-yl]methylamino]butanoic acid

(2S)-3-methyl-2-[[1-(3-phenylpropyl)tetrazol-5-yl]methylamino]butanoic acid (PubChem CID 155512665) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[1-(3-phenylpropyl)tetrazol-5-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[1-(3-phenylpropyl)tetrazol-5-yl]methylamino]butanoic acid
PubChem CID155512665
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name(2S)-3-methyl-2-[[1-(3-phenylpropyl)tetrazol-5-yl]methylamino]butanoic acid
SMILESCC(C)[C@H](NCc1nnnn1CCCc1ccccc1)C(=O)O
InChIInChI=1S/C16H23N5O2/c1-12(2)15(16(22)23)17-11-14-18-19-20-21(14)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12,15,17H,6,9-11H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyIZWNBCSYCSIDRX-HNNXBMFYSA-N
XLogP1.50
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[1-(3-phenylpropyl)tetrazol-5-yl]methylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[1-(3-phenylpropyl)tetrazol-5-yl]methylamino]butanoic acid (CID 155512665) is (2S)-3-methyl-2-[[1-(3-phenylpropyl)tetrazol-5-yl]methylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[1-(3-phenylpropyl)tetrazol-5-yl]methylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[1-(3-phenylpropyl)tetrazol-5-yl]methylamino]butanoic acid is CC(C)[C@H](NCc1nnnn1CCCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[1-(3-phenylpropyl)tetrazol-5-yl]methylamino]butanoic acid?
The InChIKey is IZWNBCSYCSIDRX-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-12(2)15(16(22)23)17-11-14-18-19-20-21(14)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12,15,17H,6,9-11H2,1-2H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[1-(3-phenylpropyl)tetrazol-5-yl]methylamino]butanoic acid?
(2S)-3-methyl-2-[[1-(3-phenylpropyl)tetrazol-5-yl]methylamino]butanoic acid has a molecular weight of 317.39 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[1-(3-phenylpropyl)tetrazol-5-yl]methylamino]butanoic acid is sourced from PubChem (CID 155512665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).