2-amino-3-[3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid

C13H15N5O4S — CID 58678288

IUPAC2-amino-3-[3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid
SMILESNC(Cc1cccc(CSc2nnnn2CC(=O)O)c1)C(=O)O
InChIInChI=1S/C13H15N5O4S/c14-10(12(21)22)5-8-2-1-3-9(4-8)7-23-13-15-16-17-18(13)6-11(19)20/h1-4,10H,5-7,14H2,(H,19,20)(H,21,22)
InChIKeyVVOMJLVTQODCBG-UHFFFAOYSA-N
MW337.36 g/mol
LogP0.00
Rot. Bonds8

About 2-amino-3-[3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid

2-amino-3-[3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid (PubChem CID 58678288) has the molecular formula C13H15N5O4S and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-amino-3-[3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid
PubChem CID58678288
Molecular FormulaC13H15N5O4S
Molecular Weight337.36 g/mol
Exact Mass337.08
IUPAC Name2-amino-3-[3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid
SMILESNC(Cc1cccc(CSc2nnnn2CC(=O)O)c1)C(=O)O
InChIInChI=1S/C13H15N5O4S/c14-10(12(21)22)5-8-2-1-3-9(4-8)7-23-13-15-16-17-18(13)6-11(19)20/h1-4,10H,5-7,14H2,(H,19,20)(H,21,22)
InChIKeyVVOMJLVTQODCBG-UHFFFAOYSA-N
XLogP0.00
TPSA144.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
CID 58678279
2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid
CID 58678417
2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid
CID 112651716
(2S)-2-amino-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 67059715
(2S)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 118989386
(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 168719794
2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
CID 5302586
2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
2-aminoacetic acid;2-amino-3-phenylpropanoic acid
CID 22149659
2-aminoacetic acid;bis(2-amino-3-phenylpropanoic acid)
CID 19809864
2-aminoacetic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22820957
2-(1-benzyltetrazol-5-yl)sulfanylacetamide
CID 893684

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid (CID 58678288) is 2-amino-3-[3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid is NC(Cc1cccc(CSc2nnnn2CC(=O)O)c1)C(=O)O.
What is the InChIKey of 2-amino-3-[3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid?
The InChIKey is VVOMJLVTQODCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4S/c14-10(12(21)22)5-8-2-1-3-9(4-8)7-23-13-15-16-17-18(13)6-11(19)20/h1-4,10H,5-7,14H2,(H,19,20)(H,21,22).
What are the key properties of 2-amino-3-[3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid?
2-amino-3-[3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid has a molecular weight of 337.36 g/mol, XLogP of 0.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 58678288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).