(2S)-2-[[2-(5-methyltetrazol-1-yl)-3-phenylpropanoyl]amino]hexanoic acid

C17H23N5O3 — CID 120614831

IUPAC(2S)-2-[[2-(5-methyltetrazol-1-yl)-3-phenylpropanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(Cc1ccccc1)n1nnnc1C)C(=O)O
InChIInChI=1S/C17H23N5O3/c1-3-4-10-14(17(24)25)18-16(23)15(22-12(2)19-20-21-22)11-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-11H2,1-2H3,(H,18,23)(H,24,25)/t14-,15?/m0/s1
InChIKeyWQXNAPQLQOWAKL-MLCCFXAWSA-N
MW345.40 g/mol
LogP1.52
Rot. Bonds9

About (2S)-2-[[2-(5-methyltetrazol-1-yl)-3-phenylpropanoyl]amino]hexanoic acid

(2S)-2-[[2-(5-methyltetrazol-1-yl)-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 120614831) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-[[2-(5-methyltetrazol-1-yl)-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(5-methyltetrazol-1-yl)-3-phenylpropanoyl]amino]hexanoic acid
PubChem CID120614831
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name(2S)-2-[[2-(5-methyltetrazol-1-yl)-3-phenylpropanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(Cc1ccccc1)n1nnnc1C)C(=O)O
InChIInChI=1S/C17H23N5O3/c1-3-4-10-14(17(24)25)18-16(23)15(22-12(2)19-20-21-22)11-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-11H2,1-2H3,(H,18,23)(H,24,25)/t14-,15?/m0/s1
InChIKeyWQXNAPQLQOWAKL-MLCCFXAWSA-N
XLogP1.52
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-2-ethylbutyl)-2-(5-methyltetrazol-1-yl)-3-phenylpropanamide;hydrochloride
CID 119642838
(2R)-3-(3-fluorophenyl)-N-[(1R)-4-hydroxy-1-phenylbutyl]-2-(5-methyltetrazol-1-yl)propanamide
CID 97075096
(2S)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-propan-2-ylpropanamide
CID 94027742
(2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid
CID 120615255
(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid
CID 18659792
2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]pentanedioic acid
CID 4887259
2-(2-phenylmethoxypropanoylamino)hexanoic acid
CID 43469799
2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid
CID 90655730
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one
CID 111561044
2-(1-phenylpropan-2-ylamino)hexanoic acid
CID 103250487
(2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid
CID 120615307
2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
CID 77473248

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-methyltetrazol-1-yl)-3-phenylpropanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(5-methyltetrazol-1-yl)-3-phenylpropanoyl]amino]hexanoic acid (CID 120614831) is (2S)-2-[[2-(5-methyltetrazol-1-yl)-3-phenylpropanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(5-methyltetrazol-1-yl)-3-phenylpropanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(5-methyltetrazol-1-yl)-3-phenylpropanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)C(Cc1ccccc1)n1nnnc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(5-methyltetrazol-1-yl)-3-phenylpropanoyl]amino]hexanoic acid?
The InChIKey is WQXNAPQLQOWAKL-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-3-4-10-14(17(24)25)18-16(23)15(22-12(2)19-20-21-22)11-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-11H2,1-2H3,(H,18,23)(H,24,25)/t14-,15?/m0/s1.
What are the key properties of (2S)-2-[[2-(5-methyltetrazol-1-yl)-3-phenylpropanoyl]amino]hexanoic acid?
(2S)-2-[[2-(5-methyltetrazol-1-yl)-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 345.40 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-methyltetrazol-1-yl)-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 120614831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).