(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate

C19H25N5O8S — CID 24648256

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate
SMILESCc1noc(COC(=O)[C@@H](Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C(C)C)n1
InChIInChI=1S/C19H25N5O8S/c1-12(2)18(19(25)31-11-17-20-13(3)22-32-17)21-15-5-4-14(10-16(15)24(26)27)33(28,29)23-6-8-30-9-7-23/h4-5,10,12,18,21H,6-9,11H2,1-3H3/t18-/m0/s1
InChIKeyIVCLGRYFAMZMAH-SFHVURJKSA-N
MW483.50 g/mol
LogP1.49
Rot. Bonds9

About (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate

(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate (PubChem CID 24648256) has the molecular formula C19H25N5O8S and a molecular weight of 483.50 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate
PubChem CID24648256
Molecular FormulaC19H25N5O8S
Molecular Weight483.50 g/mol
Exact Mass483.14
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate
SMILESCc1noc(COC(=O)[C@@H](Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C(C)C)n1
InChIInChI=1S/C19H25N5O8S/c1-12(2)18(19(25)31-11-17-20-13(3)22-32-17)21-15-5-4-14(10-16(15)24(26)27)33(28,29)23-6-8-30-9-7-23/h4-5,10,12,18,21H,6-9,11H2,1-3H3/t18-/m0/s1
InChIKeyIVCLGRYFAMZMAH-SFHVURJKSA-N
XLogP1.49
TPSA167.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.50
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329271
(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329270
N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9060765
4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline
CID 99815917
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 98398128
N-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 3986579
(2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide
CID 98793608
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
CID 16771112
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528770
methyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate
CID 4816086

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate (CID 24648256) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate is Cc1noc(COC(=O)[C@@H](Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C(C)C)n1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate?
The InChIKey is IVCLGRYFAMZMAH-SFHVURJKSA-N. The full InChI is InChI=1S/C19H25N5O8S/c1-12(2)18(19(25)31-11-17-20-13(3)22-32-17)21-15-5-4-14(10-16(15)24(26)27)33(28,29)23-6-8-30-9-7-23/h4-5,10,12,18,21H,6-9,11H2,1-3H3/t18-/m0/s1.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate has a molecular weight of 483.50 g/mol, XLogP of 1.49, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate is sourced from PubChem (CID 24648256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).