(2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]butanoic acid

C24H28N6O4 — CID 169444524

IUPAC(2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]butanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(N=O)n2)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C24H28N6O4/c1-4-5-10-21(31)29(22(16(2)3)24(32)33)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-30(26-23)28-34/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,32,33)/t22-/m0/s1
InChIKeyDRIWXJGPMLVZSF-QFIPXVFZSA-N
MW464.53 g/mol
LogP4.16
Rot. Bonds11

About (2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]butanoic acid

(2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]butanoic acid (PubChem CID 169444524) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]butanoic acid
PubChem CID169444524
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name(2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]butanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(N=O)n2)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C24H28N6O4/c1-4-5-10-21(31)29(22(16(2)3)24(32)33)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-30(26-23)28-34/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,32,33)/t22-/m0/s1
InChIKeyDRIWXJGPMLVZSF-QFIPXVFZSA-N
XLogP4.16
TPSA130.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze (2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]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
(2S)-2-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 70324665
(2S)-2-[[4-[2-[2-[5-(dihydroxyamino)oxypentoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 70324417
(2R)-3-methyl-2-[[4-[2-[2-(3-nitrooxypropoxycarbonyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid
CID 11606908
(2S)-2-[[4-[2-[2-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 70324842
(2S)-2-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 70324848
3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid
CID 73066302
2-[[4-[2-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 123607344
acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 175004099

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]butanoic acid (CID 169444524) is (2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]butanoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(N=O)n2)cc1)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]butanoic acid?
The InChIKey is DRIWXJGPMLVZSF-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-4-5-10-21(31)29(22(16(2)3)24(32)33)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-30(26-23)28-34/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,32,33)/t22-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]butanoic acid?
(2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]butanoic acid has a molecular weight of 464.53 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]butanoic acid is sourced from PubChem (CID 169444524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).