benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate

C18H25NO5 — CID 154682371

IUPACbenzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)CC(=O)OC
InChIInChI=1S/C18H25NO5/c1-5-13(2)17(19(3)15(20)11-16(21)23-4)18(22)24-12-14-9-7-6-8-10-14/h6-10,13,17H,5,11-12H2,1-4H3/t13-,17-/m0/s1
InChIKeyHJKIQIIYNHOWHC-GUYCJALGSA-N
MW335.40 g/mol
LogP2.17
Rot. Bonds8

About benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate

benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate (PubChem CID 154682371) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate
PubChem CID154682371
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namebenzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)CC(=O)OC
InChIInChI=1S/C18H25NO5/c1-5-13(2)17(19(3)15(20)11-16(21)23-4)18(22)24-12-14-9-7-6-8-10-14/h6-10,13,17H,5,11-12H2,1-4H3/t13-,17-/m0/s1
InChIKeyHJKIQIIYNHOWHC-GUYCJALGSA-N
XLogP2.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate
CID 155059765
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate
CID 91041823
methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780814
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]propanoic acid
CID 175780854
benzyl (2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoate
CID 154682422
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate?
The IUPAC name of benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate (CID 154682371) is benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate.
What is the SMILES notation for benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate?
The canonical SMILES for benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)CC(=O)OC.
What is the InChIKey of benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate?
The InChIKey is HJKIQIIYNHOWHC-GUYCJALGSA-N. The full InChI is InChI=1S/C18H25NO5/c1-5-13(2)17(19(3)15(20)11-16(21)23-4)18(22)24-12-14-9-7-6-8-10-14/h6-10,13,17H,5,11-12H2,1-4H3/t13-,17-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate?
benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate has a molecular weight of 335.40 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate is sourced from PubChem (CID 154682371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).