(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid

C19H21N5O2 — CID 10315945

IUPAC(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
SMILESCC(C)[C@H](NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)O
InChIInChI=1S/C19H21N5O2/c1-12(2)17(19(25)26)20-11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)18-21-23-24-22-18/h3-10,12,17,20H,11H2,1-2H3,(H,25,26)(H,21,22,23,24)/t17-/m0/s1
InChIKeyNSXSCTCKWRSTHJ-KRWDZBQOSA-N
MW351.41 g/mol
LogP2.73
Rot. Bonds7

About (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid

(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid (PubChem CID 10315945) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
PubChem CID10315945
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
SMILESCC(C)[C@H](NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)O
InChIInChI=1S/C19H21N5O2/c1-12(2)17(19(25)26)20-11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)18-21-23-24-22-18/h3-10,12,17,20H,11H2,1-2H3,(H,25,26)(H,21,22,23,24)/t17-/m0/s1
InChIKeyNSXSCTCKWRSTHJ-KRWDZBQOSA-N
XLogP2.73
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid
CID 139922777
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
(2S)-3-methyl-2-[nitroso-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 146297898
2,5,6-trimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyridine-3-carboxylic acid;hydrochloride
CID 67909695
(2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 175673343
(2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 11626241
tert-butyl (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]but-3-enoate
CID 163575893
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 87259889
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate
CID 66677523
3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;hydrobromide
CID 175023269
(2S)-2-[1-hydroxypentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoic acid
CID 141227242
calcium;hydride;3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 173007506

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid (CID 10315945) is (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid is CC(C)[C@H](NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid?
The InChIKey is NSXSCTCKWRSTHJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-12(2)17(19(25)26)20-11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)18-21-23-24-22-18/h3-10,12,17,20H,11H2,1-2H3,(H,25,26)(H,21,22,23,24)/t17-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid?
(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid has a molecular weight of 351.41 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid is sourced from PubChem (CID 10315945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).