methyl (2S,3R)-3-(2-amino-2-carbamimidoyliminoethyl)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate

C18H24N6O4 — CID 68599351

IUPACmethyl (2S,3R)-3-(2-amino-2-carbamimidoyliminoethyl)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
SMILES[H]/N=C(\N)N=C(N)C[C@@]1(C)C(=O)N(C(=O)N[C@H](C)c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C18H24N6O4/c1-10(11-7-5-4-6-8-11)22-17(27)24-13(14(25)28-3)18(2,15(24)26)9-12(19)23-16(20)21/h4-8,10,13H,9H2,1-3H3,(H,22,27)(H5,19,20,21,23)/t10-,13-,18-/m1/s1
InChIKeyKULXWUJZMVTSGE-AJAPIDPKSA-N
MW388.43 g/mol
LogP0.49
Rot. Bonds5

About methyl (2S,3R)-3-(2-amino-2-carbamimidoyliminoethyl)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate

methyl (2S,3R)-3-(2-amino-2-carbamimidoyliminoethyl)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate (PubChem CID 68599351) has the molecular formula C18H24N6O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is methyl (2S,3R)-3-(2-amino-2-carbamimidoyliminoethyl)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(2-amino-2-carbamimidoyliminoethyl)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
PubChem CID68599351
Molecular FormulaC18H24N6O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Namemethyl (2S,3R)-3-(2-amino-2-carbamimidoyliminoethyl)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
SMILES[H]/N=C(\N)N=C(N)C[C@@]1(C)C(=O)N(C(=O)N[C@H](C)c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C18H24N6O4/c1-10(11-7-5-4-6-8-11)22-17(27)24-13(14(25)28-3)18(2,15(24)26)9-12(19)23-16(20)21/h4-8,10,13H,9H2,1-3H3,(H,22,27)(H5,19,20,21,23)/t10-,13-,18-/m1/s1
InChIKeyKULXWUJZMVTSGE-AJAPIDPKSA-N
XLogP0.49
TPSA163.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 118291974
methyl (2S,3S)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 70323121
2-(hydroxymethyl)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 174177458
2-[methoxy-[(4-methoxyphenyl)methoxy]methyl]-3-[3-(4-methoxyphenyl)propyl]-3-methyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 144899952
(2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide
CID 118299710
(5S)-2-oxo-5-phenyl-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide
CID 13293397
benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 163884229
2-cyano-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 144900037
2-[(Z)-1,2-diaminoethenyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 174176847
(2R)-2-(4-methoxyphenyl)sulfanyl-4-oxo-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide
CID 53363760
3-oxo-N-(1-phenylethyl)-2-propyl-2,4-dihydroquinoxaline-1-carboxamide
CID 170319902
2,2-dimethyl-3-(1-phenylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835939

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(2-amino-2-carbamimidoyliminoethyl)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-(2-amino-2-carbamimidoyliminoethyl)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate (CID 68599351) is methyl (2S,3R)-3-(2-amino-2-carbamimidoyliminoethyl)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-(2-amino-2-carbamimidoyliminoethyl)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-(2-amino-2-carbamimidoyliminoethyl)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate is [H]/N=C(\N)N=C(N)C[C@@]1(C)C(=O)N(C(=O)N[C@H](C)c2ccccc2)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-(2-amino-2-carbamimidoyliminoethyl)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The InChIKey is KULXWUJZMVTSGE-AJAPIDPKSA-N. The full InChI is InChI=1S/C18H24N6O4/c1-10(11-7-5-4-6-8-11)22-17(27)24-13(14(25)28-3)18(2,15(24)26)9-12(19)23-16(20)21/h4-8,10,13H,9H2,1-3H3,(H,22,27)(H5,19,20,21,23)/t10-,13-,18-/m1/s1.
What are the key properties of methyl (2S,3R)-3-(2-amino-2-carbamimidoyliminoethyl)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
methyl (2S,3R)-3-(2-amino-2-carbamimidoyliminoethyl)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(2-amino-2-carbamimidoyliminoethyl)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate is sourced from PubChem (CID 68599351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).