2-[5-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]tetrazol-2-yl]acetic acid

C13H15N5O3S — CID 54465040

IUPAC2-[5-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(NC(=O)[C@@H](CS)Cc2ccccc2)n1
InChIInChI=1S/C13H15N5O3S/c19-11(20)7-18-16-13(15-17-18)14-12(21)10(8-22)6-9-4-2-1-3-5-9/h1-5,10,22H,6-8H2,(H,19,20)(H,14,16,21)/t10-/m1/s1
InChIKeyXEGAPXSQDCAGPI-SNVBAGLBSA-N
MW321.36 g/mol
LogP0.48
Rot. Bonds7

About 2-[5-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]tetrazol-2-yl]acetic acid

2-[5-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]tetrazol-2-yl]acetic acid (PubChem CID 54465040) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-[5-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]tetrazol-2-yl]acetic acid
PubChem CID54465040
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name2-[5-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(NC(=O)[C@@H](CS)Cc2ccccc2)n1
InChIInChI=1S/C13H15N5O3S/c19-11(20)7-18-16-13(15-17-18)14-12(21)10(8-22)6-9-4-2-1-3-5-9/h1-5,10,22H,6-8H2,(H,19,20)(H,14,16,21)/t10-/m1/s1
InChIKeyXEGAPXSQDCAGPI-SNVBAGLBSA-N
XLogP0.48
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-N-(4-pyridin-2-ylphenyl)-3-sulfanylpropanamide
CID 87951837
4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide
CID 19842346
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
2-benzyl-3-sulfanyl-N-(4-thiophen-2-ylphenyl)propanamide
CID 87951619
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563
3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid
CID 15670155
4-anilino-3-benzyl-4-oxobutanoic acid
CID 2909283
2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide
CID 141217309
(2S)-2-amino-N-(2-methyltetrazol-5-yl)-4-phenylbutanamide
CID 104984683
4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 88611504
2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate
CID 91928799

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]tetrazol-2-yl]acetic acid (CID 54465040) is 2-[5-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]tetrazol-2-yl]acetic acid is O=C(O)Cn1nnc(NC(=O)[C@@H](CS)Cc2ccccc2)n1.
What is the InChIKey of 2-[5-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]tetrazol-2-yl]acetic acid?
The InChIKey is XEGAPXSQDCAGPI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15N5O3S/c19-11(20)7-18-16-13(15-17-18)14-12(21)10(8-22)6-9-4-2-1-3-5-9/h1-5,10,22H,6-8H2,(H,19,20)(H,14,16,21)/t10-/m1/s1.
What are the key properties of 2-[5-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]tetrazol-2-yl]acetic acid?
2-[5-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]tetrazol-2-yl]acetic acid has a molecular weight of 321.36 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 54465040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).