(2S)-2-[[(1-benzyltetrazol-5-yl)-(1H-imidazol-2-yl)methyl]amino]-3-methylbutanoic acid

C17H21N7O2 — CID 155553144

IUPAC(2S)-2-[[(1-benzyltetrazol-5-yl)-(1H-imidazol-2-yl)methyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(c1ncc[nH]1)c1nnnn1Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H21N7O2/c1-11(2)13(17(25)26)20-14(15-18-8-9-19-15)16-21-22-23-24(16)10-12-6-4-3-5-7-12/h3-9,11,13-14,20H,10H2,1-2H3,(H,18,19)(H,25,26)/t13-,14?/m0/s1
InChIKeyNTMVQEWDSOBXIQ-LSLKUGRBSA-N
MW355.40 g/mol
LogP1.23
Rot. Bonds8

About (2S)-2-[[(1-benzyltetrazol-5-yl)-(1H-imidazol-2-yl)methyl]amino]-3-methylbutanoic acid

(2S)-2-[[(1-benzyltetrazol-5-yl)-(1H-imidazol-2-yl)methyl]amino]-3-methylbutanoic acid (PubChem CID 155553144) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is (2S)-2-[[(1-benzyltetrazol-5-yl)-(1H-imidazol-2-yl)methyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1-benzyltetrazol-5-yl)-(1H-imidazol-2-yl)methyl]amino]-3-methylbutanoic acid
PubChem CID155553144
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name(2S)-2-[[(1-benzyltetrazol-5-yl)-(1H-imidazol-2-yl)methyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(c1ncc[nH]1)c1nnnn1Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H21N7O2/c1-11(2)13(17(25)26)20-14(15-18-8-9-19-15)16-21-22-23-24(16)10-12-6-4-3-5-7-12/h3-9,11,13-14,20H,10H2,1-2H3,(H,18,19)(H,25,26)/t13-,14?/m0/s1
InChIKeyNTMVQEWDSOBXIQ-LSLKUGRBSA-N
XLogP1.23
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[1H-imidazol-2-yl-[1-(3-phenylpropyl)tetrazol-5-yl]methyl]amino]-3-methylbutanoic acid
CID 155514411
(2S)-2-[bis(1H-imidazol-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 171358152
6-amino-2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-[2-(1H-imidazol-2-yl)ethylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 175529672
3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoic acid
CID 11591930
(S,s)-1,1'-bis{[1-carboxy-2-(2-imidazolyl)-ethyl]aminomethyl}ferrocene
CID 129753205
1-[3-(1H-imidazol-2-yl)azetidin-1-yl]-3-phenyl-3-(triazol-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 166303393
2-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)-3-phenylpropanoic acid
CID 56917338
5-(dipropylamino)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoic acid
CID 10436820
[(4-dipropylamino-butyl)-methyl-amino]-(4-{[(1H-imidazol-2-ylmethyl)-(1-methyl-1H-imidazol-2-ylmethyl)-amino]-methyl}-phenyl)-acetic acid
CID 11497341
[(4-dipropylamino-butyl)-(4-[[(1H-imidazol-2-ylmethyl)-(1-methyl-1H-imidazol-2-ylmethyl)-amino]-methyl]-benzyl)-amino]-acetic acid methyl ester
CID 11526689
[(4-[[bis-(1H-imidazol-2-ylmethyl)-amino]-methyl]-benzyl)-(4-dipropylamino-butyl)-amino]-acetic acid methyl ester
CID 11533761
[(4-dipropylamino-butyl)-(4-[[(1H-imidazol-2-ylmethyl)-(1-methyl-1H-imidazol-2-ylmethyl)-amino]-methyl]-benzyl)-amino]-acetic acid
CID 11540944

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1-benzyltetrazol-5-yl)-(1H-imidazol-2-yl)methyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(1-benzyltetrazol-5-yl)-(1H-imidazol-2-yl)methyl]amino]-3-methylbutanoic acid (CID 155553144) is (2S)-2-[[(1-benzyltetrazol-5-yl)-(1H-imidazol-2-yl)methyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(1-benzyltetrazol-5-yl)-(1H-imidazol-2-yl)methyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(1-benzyltetrazol-5-yl)-(1H-imidazol-2-yl)methyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(c1ncc[nH]1)c1nnnn1Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1-benzyltetrazol-5-yl)-(1H-imidazol-2-yl)methyl]amino]-3-methylbutanoic acid?
The InChIKey is NTMVQEWDSOBXIQ-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-11(2)13(17(25)26)20-14(15-18-8-9-19-15)16-21-22-23-24(16)10-12-6-4-3-5-7-12/h3-9,11,13-14,20H,10H2,1-2H3,(H,18,19)(H,25,26)/t13-,14?/m0/s1.
What are the key properties of (2S)-2-[[(1-benzyltetrazol-5-yl)-(1H-imidazol-2-yl)methyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(1-benzyltetrazol-5-yl)-(1H-imidazol-2-yl)methyl]amino]-3-methylbutanoic acid has a molecular weight of 355.40 g/mol, XLogP of 1.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1-benzyltetrazol-5-yl)-(1H-imidazol-2-yl)methyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 155553144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).