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

C19H20N6O3 — CID 146297898

IUPAC(2S)-3-methyl-2-[nitroso-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)N=O
InChIInChI=1S/C19H20N6O3/c1-12(2)17(19(26)27)25(24-28)11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)18-20-22-23-21-18/h3-10,12,17H,11H2,1-2H3,(H,26,27)(H,20,21,22,23)/t17-/m0/s1
InChIKeyQRFFNLYLXKQEDK-KRWDZBQOSA-N
MW380.41 g/mol
LogP3.13
Rot. Bonds8

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

(2S)-3-methyl-2-[nitroso-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid (PubChem CID 146297898) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is (2S)-3-methyl-2-[nitroso-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[nitroso-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
PubChem CID146297898
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name(2S)-3-methyl-2-[nitroso-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)N=O
InChIInChI=1S/C19H20N6O3/c1-12(2)17(19(26)27)25(24-28)11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)18-20-22-23-21-18/h3-10,12,17H,11H2,1-2H3,(H,26,27)(H,20,21,22,23)/t17-/m0/s1
InChIKeyQRFFNLYLXKQEDK-KRWDZBQOSA-N
XLogP3.13
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 175673343
(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
(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
(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 10315945
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
3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid
CID 139922777
magnesium bis((2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate)
CID 66676718

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[nitroso-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[nitroso-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid (CID 146297898) is (2S)-3-methyl-2-[nitroso-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[nitroso-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[nitroso-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid is CC(C)[C@@H](C(=O)O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)N=O.
What is the InChIKey of (2S)-3-methyl-2-[nitroso-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid?
The InChIKey is QRFFNLYLXKQEDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-12(2)17(19(26)27)25(24-28)11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)18-20-22-23-21-18/h3-10,12,17H,11H2,1-2H3,(H,26,27)(H,20,21,22,23)/t17-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[nitroso-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid?
(2S)-3-methyl-2-[nitroso-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid has a molecular weight of 380.41 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[nitroso-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 146297898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).