(2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid

C17H24N6O3 — CID 120615255

IUPAC(2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(CC)Nc1nnnn1-c1ccccc1)C(=O)O
InChIInChI=1S/C17H24N6O3/c1-3-5-11-14(16(25)26)18-15(24)13(4-2)19-17-20-21-22-23(17)12-9-7-6-8-10-12/h6-10,13-14H,3-5,11H2,1-2H3,(H,18,24)(H,25,26)(H,19,20,22)/t13?,14-/m0/s1
InChIKeyXFGHNIQARQPGPA-KZUDCZAMSA-N
MW360.42 g/mol
LogP1.61
Rot. Bonds10

About (2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid

(2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid (PubChem CID 120615255) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is (2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid
PubChem CID120615255
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name(2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(CC)Nc1nnnn1-c1ccccc1)C(=O)O
InChIInChI=1S/C17H24N6O3/c1-3-5-11-14(16(25)26)18-15(24)13(4-2)19-17-20-21-22-23(17)12-9-7-6-8-10-12/h6-10,13-14H,3-5,11H2,1-2H3,(H,18,24)(H,25,26)(H,19,20,22)/t13?,14-/m0/s1
InChIKeyXFGHNIQARQPGPA-KZUDCZAMSA-N
XLogP1.61
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-2-[(1-phenyltetrazol-5-yl)amino]propanoic acid
CID 81077703
(2R)-N-(1-ethylpyrazol-4-yl)-2-[(1-phenyltetrazol-5-yl)amino]butanamide
CID 95331748
3-[methyl-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]amino]propanoic acid
CID 119362556
2-[[(1-phenyltetrazol-5-yl)amino]methyl]pentanoic acid
CID 65224474
N-[3-(ethylaminomethyl)phenyl]-2-[(1-phenyltetrazol-5-yl)amino]butanamide;dihydrochloride
CID 119438091
(2S)-2-[[2-(5-methyltetrazol-1-yl)-3-phenylpropanoyl]amino]hexanoic acid
CID 120614831
(2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid
CID 120614235
(2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid
CID 107144006
(2S)-2-[(2-anilinoacetyl)amino]hexanoic acid
CID 70096044
(2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid
CID 107147010
2-(2-phenylmethoxypropanoylamino)hexanoic acid
CID 43469799
(2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid
CID 120615170

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid (CID 120615255) is (2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid is CCCC[C@H](NC(=O)C(CC)Nc1nnnn1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid?
The InChIKey is XFGHNIQARQPGPA-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-3-5-11-14(16(25)26)18-15(24)13(4-2)19-17-20-21-22-23(17)12-9-7-6-8-10-12/h6-10,13-14H,3-5,11H2,1-2H3,(H,18,24)(H,25,26)(H,19,20,22)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid?
(2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid has a molecular weight of 360.42 g/mol, XLogP of 1.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid is sourced from PubChem (CID 120615255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).