ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]aziridine-2-carboxylate

C19H26N2O5 — CID 10832487

IUPACethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H26N2O5/c1-4-25-19(24)16-15(21-16)17(22)20-14(10-12(2)3)18(23)26-11-13-8-6-5-7-9-13/h5-9,12,14-16,21H,4,10-11H2,1-3H3,(H,20,22)/t14-,15-,16-/m0/s1
InChIKeyWBOFUGRDYWLSCL-JYJNAYRXSA-N
MW362.43 g/mol
LogP1.16
Rot. Bonds9

About ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]aziridine-2-carboxylate

ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]aziridine-2-carboxylate (PubChem CID 10832487) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]aziridine-2-carboxylate
PubChem CID10832487
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Nameethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H26N2O5/c1-4-25-19(24)16-15(21-16)17(22)20-14(10-12(2)3)18(23)26-11-13-8-6-5-7-9-13/h5-9,12,14-16,21H,4,10-11H2,1-3H3,(H,20,22)/t14-,15-,16-/m0/s1
InChIKeyWBOFUGRDYWLSCL-JYJNAYRXSA-N
XLogP1.16
TPSA103.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 18597312
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081
benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351613
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
benzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate
CID 10894222
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate
CID 10665277
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]aziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]aziridine-2-carboxylate (CID 10832487) is ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]aziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]aziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]aziridine-2-carboxylate is CCOC(=O)[C@H]1N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]aziridine-2-carboxylate?
The InChIKey is WBOFUGRDYWLSCL-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-4-25-19(24)16-15(21-16)17(22)20-14(10-12(2)3)18(23)26-11-13-8-6-5-7-9-13/h5-9,12,14-16,21H,4,10-11H2,1-3H3,(H,20,22)/t14-,15-,16-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]aziridine-2-carboxylate?
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]aziridine-2-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]aziridine-2-carboxylate is sourced from PubChem (CID 10832487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).