(2S)-2-[[1H-imidazol-2-yl-[1-(3-phenylpropyl)tetrazol-5-yl]methyl]amino]-3-methylbutanoic acid

C19H25N7O2 — CID 155514411

IUPAC(2S)-2-[[1H-imidazol-2-yl-[1-(3-phenylpropyl)tetrazol-5-yl]methyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(c1ncc[nH]1)c1nnnn1CCCc1ccccc1)C(=O)O
InChIInChI=1S/C19H25N7O2/c1-13(2)15(19(27)28)22-16(17-20-10-11-21-17)18-23-24-25-26(18)12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11,13,15-16,22H,6,9,12H2,1-2H3,(H,20,21)(H,27,28)/t15-,16?/m0/s1
InChIKeyNGHOOAZUOMRKKQ-VYRBHSGPSA-N
MW383.46 g/mol
LogP1.82
Rot. Bonds10

About (2S)-2-[[1H-imidazol-2-yl-[1-(3-phenylpropyl)tetrazol-5-yl]methyl]amino]-3-methylbutanoic acid

(2S)-2-[[1H-imidazol-2-yl-[1-(3-phenylpropyl)tetrazol-5-yl]methyl]amino]-3-methylbutanoic acid (PubChem CID 155514411) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is (2S)-2-[[1H-imidazol-2-yl-[1-(3-phenylpropyl)tetrazol-5-yl]methyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1H-imidazol-2-yl-[1-(3-phenylpropyl)tetrazol-5-yl]methyl]amino]-3-methylbutanoic acid
PubChem CID155514411
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name(2S)-2-[[1H-imidazol-2-yl-[1-(3-phenylpropyl)tetrazol-5-yl]methyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(c1ncc[nH]1)c1nnnn1CCCc1ccccc1)C(=O)O
InChIInChI=1S/C19H25N7O2/c1-13(2)15(19(27)28)22-16(17-20-10-11-21-17)18-23-24-25-26(18)12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11,13,15-16,22H,6,9,12H2,1-2H3,(H,20,21)(H,27,28)/t15-,16?/m0/s1
InChIKeyNGHOOAZUOMRKKQ-VYRBHSGPSA-N
XLogP1.82
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1H-imidazol-2-yl-[1-(3-phenylpropyl)tetrazol-5-yl]methyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[1H-imidazol-2-yl-[1-(3-phenylpropyl)tetrazol-5-yl]methyl]amino]-3-methylbutanoic acid (CID 155514411) is (2S)-2-[[1H-imidazol-2-yl-[1-(3-phenylpropyl)tetrazol-5-yl]methyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1H-imidazol-2-yl-[1-(3-phenylpropyl)tetrazol-5-yl]methyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[1H-imidazol-2-yl-[1-(3-phenylpropyl)tetrazol-5-yl]methyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(c1ncc[nH]1)c1nnnn1CCCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[1H-imidazol-2-yl-[1-(3-phenylpropyl)tetrazol-5-yl]methyl]amino]-3-methylbutanoic acid?
The InChIKey is NGHOOAZUOMRKKQ-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H25N7O2/c1-13(2)15(19(27)28)22-16(17-20-10-11-21-17)18-23-24-25-26(18)12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11,13,15-16,22H,6,9,12H2,1-2H3,(H,20,21)(H,27,28)/t15-,16?/m0/s1.
What are the key properties of (2S)-2-[[1H-imidazol-2-yl-[1-(3-phenylpropyl)tetrazol-5-yl]methyl]amino]-3-methylbutanoic acid?
(2S)-2-[[1H-imidazol-2-yl-[1-(3-phenylpropyl)tetrazol-5-yl]methyl]amino]-3-methylbutanoic acid has a molecular weight of 383.46 g/mol, XLogP of 1.82, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1H-imidazol-2-yl-[1-(3-phenylpropyl)tetrazol-5-yl]methyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 155514411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).