(2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid

C13H14N6O2 — CID 130476414

IUPAC(2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1cn(Cc2nn[nH]n2)c2ccccc12)C(=O)O
InChIInChI=1S/C13H14N6O2/c14-10(13(20)21)5-8-6-19(7-12-15-17-18-16-12)11-4-2-1-3-9(8)11/h1-4,6,10H,5,7,14H2,(H,20,21)(H,15,16,17,18)/t10-/m0/s1
InChIKeyMLQBMGNFBGCHGX-JTQLQIEISA-N
MW286.30 g/mol
LogP0.16
Rot. Bonds5

About (2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid

(2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid (PubChem CID 130476414) has the molecular formula C13H14N6O2 and a molecular weight of 286.30 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid
PubChem CID130476414
Molecular FormulaC13H14N6O2
Molecular Weight286.30 g/mol
Exact Mass286.12
IUPAC Name(2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1cn(Cc2nn[nH]n2)c2ccccc12)C(=O)O
InChIInChI=1S/C13H14N6O2/c14-10(13(20)21)5-8-6-19(7-12-15-17-18-16-12)11-4-2-1-3-9(8)11/h1-4,6,10H,5,7,14H2,(H,20,21)(H,15,16,17,18)/t10-/m0/s1
InChIKeyMLQBMGNFBGCHGX-JTQLQIEISA-N
XLogP0.16
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid
CID 130476411
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CID 50908581
(2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
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2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
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(2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 91073519
(2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid
CID 71351502
2-[1-[(2-methyltetrazol-5-yl)methyl]indol-3-yl]acetic acid
CID 107043934
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
(2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid
CID 57125720
(2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid
CID 175012542
2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid
CID 170879782
1-[1-(pyrimidin-2-ylmethyl)indol-3-yl]propan-2-amine
CID 66404853

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid (CID 130476414) is (2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid is N[C@@H](Cc1cn(Cc2nn[nH]n2)c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid?
The InChIKey is MLQBMGNFBGCHGX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N6O2/c14-10(13(20)21)5-8-6-19(7-12-15-17-18-16-12)11-4-2-1-3-9(8)11/h1-4,6,10H,5,7,14H2,(H,20,21)(H,15,16,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid?
(2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid has a molecular weight of 286.30 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid is sourced from PubChem (CID 130476414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).