3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C14H17N5O4S — CID 107043239

IUPAC3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCn1nnc(CSCC(NC(=O)OCc2ccccc2)C(=O)O)n1
InChIInChI=1S/C14H17N5O4S/c1-19-17-12(16-18-19)9-24-8-11(13(20)21)15-14(22)23-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,22)(H,20,21)
InChIKeyPGKMNFTZFLLVIM-UHFFFAOYSA-N
MW351.39 g/mol
LogP0.82
Rot. Bonds8

About 3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 107043239) has the molecular formula C14H17N5O4S and a molecular weight of 351.39 g/mol. Its IUPAC name is 3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID107043239
Molecular FormulaC14H17N5O4S
Molecular Weight351.39 g/mol
Exact Mass351.10
IUPAC Name3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCn1nnc(CSCC(NC(=O)OCc2ccccc2)C(=O)O)n1
InChIInChI=1S/C14H17N5O4S/c1-19-17-12(16-18-19)9-24-8-11(13(20)21)15-14(22)23-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,22)(H,20,21)
InChIKeyPGKMNFTZFLLVIM-UHFFFAOYSA-N
XLogP0.82
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103821039
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639
(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 3008170
(2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 21069718
3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103696667
3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104930590
benzyl N-[(1S,2S)-1-hydroxy-1-(2-methyltetrazol-5-yl)propan-2-yl]carbamate
CID 59135198
benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate
CID 90470498
methyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate
CID 139752997
4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103002945
2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 87534404
3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 113235909

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 107043239) is 3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid is Cn1nnc(CSCC(NC(=O)OCc2ccccc2)C(=O)O)n1.
What is the InChIKey of 3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is PGKMNFTZFLLVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4S/c1-19-17-12(16-18-19)9-24-8-11(13(20)21)15-14(22)23-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,22)(H,20,21).
What are the key properties of 3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 351.39 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 107043239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).