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

C25H31N5O3 — CID 175673343

IUPAC(2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
SMILESCC(C)CCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C25H31N5O3/c1-16(2)9-14-22(31)30(23(17(3)4)25(32)33)15-18-10-12-19(13-11-18)20-7-5-6-8-21(20)24-26-28-29-27-24/h5-8,10-13,16-17,23H,9,14-15H2,1-4H3,(H,32,33)(H,26,27,28,29)/t23-/m0/s1
InChIKeyQCFQFDQZRJBPBQ-QHCPKHFHSA-N
MW449.56 g/mol
LogP4.41
Rot. Bonds10

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

(2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid (PubChem CID 175673343) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is (2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
PubChem CID175673343
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name(2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
SMILESCC(C)CCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C25H31N5O3/c1-16(2)9-14-22(31)30(23(17(3)4)25(32)33)15-18-10-12-19(13-11-18)20-7-5-6-8-21(20)24-26-28-29-27-24/h5-8,10-13,16-17,23H,9,14-15H2,1-4H3,(H,32,33)(H,26,27,28,29)/t23-/m0/s1
InChIKeyQCFQFDQZRJBPBQ-QHCPKHFHSA-N
XLogP4.41
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 87259889
3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;hydrobromide
CID 175023269
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate
CID 66677523
calcium;hydride;3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 173007506
acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 175004099
benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
CID 125382367
disodium bis((2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate)
CID 158933885
magnesium bis((2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate)
CID 66676718
(2S)-3-methyl-2-[nitroso-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 146297898
(2S)-2-[1-hydroxypentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoic acid
CID 141227242
(2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 54287141
ethyl 2-[[(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoyl]amino]acetate
CID 57414580

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid (CID 175673343) is (2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid is CC(C)CCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid?
The InChIKey is QCFQFDQZRJBPBQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-16(2)9-14-22(31)30(23(17(3)4)25(32)33)15-18-10-12-19(13-11-18)20-7-5-6-8-21(20)24-26-28-29-27-24/h5-8,10-13,16-17,23H,9,14-15H2,1-4H3,(H,32,33)(H,26,27,28,29)/t23-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid?
(2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid has a molecular weight of 449.56 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 175673343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).