benzyl 2-[(2R,3S)-3-amino-1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]oxyacetate;hydrochloride

C21H27ClN2O5 — CID 86584507

IUPACbenzyl 2-[(2R,3S)-3-amino-1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]oxyacetate;hydrochloride
SMILESCON(C)C(=O)[C@H](OCC(=O)OCc1ccccc1)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C21H26N2O5.ClH/c1-23(26-2)21(25)20(18(22)13-16-9-5-3-6-10-16)28-15-19(24)27-14-17-11-7-4-8-12-17;/h3-12,18,20H,13-15,22H2,1-2H3;1H/t18-,20+;/m0./s1
InChIKeyJNHSPFKMALPHFQ-VKLKMBQZSA-N
MW422.91 g/mol
LogP2.13
Rot. Bonds10

About benzyl 2-[(2R,3S)-3-amino-1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]oxyacetate;hydrochloride

benzyl 2-[(2R,3S)-3-amino-1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]oxyacetate;hydrochloride (PubChem CID 86584507) has the molecular formula C21H27ClN2O5 and a molecular weight of 422.91 g/mol. Its IUPAC name is benzyl 2-[(2R,3S)-3-amino-1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]oxyacetate;hydrochloride.

Molecular Properties

Compound Namebenzyl 2-[(2R,3S)-3-amino-1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]oxyacetate;hydrochloride
PubChem CID86584507
Molecular FormulaC21H27ClN2O5
Molecular Weight422.91 g/mol
Exact Mass422.16
IUPAC Namebenzyl 2-[(2R,3S)-3-amino-1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]oxyacetate;hydrochloride
SMILESCON(C)C(=O)[C@H](OCC(=O)OCc1ccccc1)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C21H26N2O5.ClH/c1-23(26-2)21(25)20(18(22)13-16-9-5-3-6-10-16)28-15-19(24)27-14-17-11-7-4-8-12-17;/h3-12,18,20H,13-15,22H2,1-2H3;1H/t18-,20+;/m0./s1
InChIKeyJNHSPFKMALPHFQ-VKLKMBQZSA-N
XLogP2.13
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-amino-2-hydroxy-N-methoxy-N-methyl-4-phenylbutanamide
CID 57222497
benzyl (3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxobutanoate
CID 58120009
2-hydroxy-N-methoxy-N-methyl-3-phenylpropanamide
CID 22910157
ethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate
CID 59364045
2-fluoro-N-methoxy-N-methyl-3-phenylpropanamide
CID 22910298
benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
CID 73292966
[1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl] carbamate
CID 175073150
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
[1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid
CID 135349152
(2-oxo-2-phenylmethoxyethyl) 2-methoxyacetate
CID 20645227
4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22134570
benzyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 13210432

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2R,3S)-3-amino-1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]oxyacetate;hydrochloride?
The IUPAC name of benzyl 2-[(2R,3S)-3-amino-1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]oxyacetate;hydrochloride (CID 86584507) is benzyl 2-[(2R,3S)-3-amino-1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]oxyacetate;hydrochloride.
What is the SMILES notation for benzyl 2-[(2R,3S)-3-amino-1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]oxyacetate;hydrochloride?
The canonical SMILES for benzyl 2-[(2R,3S)-3-amino-1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]oxyacetate;hydrochloride is CON(C)C(=O)[C@H](OCC(=O)OCc1ccccc1)[C@@H](N)Cc1ccccc1.Cl.
What is the InChIKey of benzyl 2-[(2R,3S)-3-amino-1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]oxyacetate;hydrochloride?
The InChIKey is JNHSPFKMALPHFQ-VKLKMBQZSA-N. The full InChI is InChI=1S/C21H26N2O5.ClH/c1-23(26-2)21(25)20(18(22)13-16-9-5-3-6-10-16)28-15-19(24)27-14-17-11-7-4-8-12-17;/h3-12,18,20H,13-15,22H2,1-2H3;1H/t18-,20+;/m0./s1.
What are the key properties of benzyl 2-[(2R,3S)-3-amino-1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]oxyacetate;hydrochloride?
benzyl 2-[(2R,3S)-3-amino-1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]oxyacetate;hydrochloride has a molecular weight of 422.91 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2R,3S)-3-amino-1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]oxyacetate;hydrochloride is sourced from PubChem (CID 86584507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).