(2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid

C17H31N3O5S — CID 175380989

IUPAC(2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)C1CN(S(=O)(=O)[C@@H]2CCCCCN2C)C1
InChIInChI=1S/C17H31N3O5S/c1-12(2)15(17(22)23)19(4)16(21)13-10-20(11-13)26(24,25)14-8-6-5-7-9-18(14)3/h12-15H,5-11H2,1-4H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyOKAZRXCXRHXTIU-CABCVRRESA-N
MW389.52 g/mol
LogP0.65
Rot. Bonds6

About (2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid

(2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid (PubChem CID 175380989) has the molecular formula C17H31N3O5S and a molecular weight of 389.52 g/mol. Its IUPAC name is (2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid
PubChem CID175380989
Molecular FormulaC17H31N3O5S
Molecular Weight389.52 g/mol
Exact Mass389.20
IUPAC Name(2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)C1CN(S(=O)(=O)[C@@H]2CCCCCN2C)C1
InChIInChI=1S/C17H31N3O5S/c1-12(2)15(17(22)23)19(4)16(21)13-10-20(11-13)26(24,25)14-8-6-5-7-9-18(14)3/h12-15H,5-11H2,1-4H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyOKAZRXCXRHXTIU-CABCVRRESA-N
XLogP0.65
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-methyl-2-[methyl-[1-[(2S)-1-methylazepan-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoate
CID 175303983
3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid
CID 110837306
3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid
CID 154959793
(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid
CID 167483949
(2R)-3-methyl-2-[methyl-[(3S)-pyrrolidine-3-carbonyl]amino]butanoic acid
CID 164886400
(2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid
CID 170062815
3-methyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]butanoic acid
CID 79314030
1-[cyclohexyl(methyl)sulfamoyl]pyrrolidine-3-carboxylic acid
CID 63030973
2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]-3-methylbutanoic acid
CID 110835687
3-methyl-2-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid
CID 110835660
2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 175400954
1-methylsulfonyl-N,N-di(propan-2-yl)azetidine-3-carboxamide
CID 90513001

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid (CID 175380989) is (2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid is CC(C)[C@@H](C(=O)O)N(C)C(=O)C1CN(S(=O)(=O)[C@@H]2CCCCCN2C)C1.
What is the InChIKey of (2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid?
The InChIKey is OKAZRXCXRHXTIU-CABCVRRESA-N. The full InChI is InChI=1S/C17H31N3O5S/c1-12(2)15(17(22)23)19(4)16(21)13-10-20(11-13)26(24,25)14-8-6-5-7-9-18(14)3/h12-15H,5-11H2,1-4H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of (2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid has a molecular weight of 389.52 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 175380989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).