benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate

C17H24N2O4 — CID 155059765

IUPACbenzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate
SMILESCCC(C)C(C(=O)OCc1ccccc1)N(C)C(=O)CC(N)=O
InChIInChI=1S/C17H24N2O4/c1-4-12(2)16(19(3)15(21)10-14(18)20)17(22)23-11-13-8-6-5-7-9-13/h5-9,12,16H,4,10-11H2,1-3H3,(H2,18,20)
InChIKeyOWHHSWINDDQYPQ-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.48
Rot. Bonds8

About benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate

benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate (PubChem CID 155059765) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate
PubChem CID155059765
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namebenzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate
SMILESCCC(C)C(C(=O)OCc1ccccc1)N(C)C(=O)CC(N)=O
InChIInChI=1S/C17H24N2O4/c1-4-12(2)16(19(3)15(21)10-14(18)20)17(22)23-11-13-8-6-5-7-9-13/h5-9,12,16H,4,10-11H2,1-3H3,(H2,18,20)
InChIKeyOWHHSWINDDQYPQ-UHFFFAOYSA-N
XLogP1.48
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate
CID 154682371
(2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid
CID 154682418
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
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 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate
CID 91041823
benzyl (2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoate
CID 154682422
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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate?
The IUPAC name of benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate (CID 155059765) is benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate.
What is the SMILES notation for benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate?
The canonical SMILES for benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate is CCC(C)C(C(=O)OCc1ccccc1)N(C)C(=O)CC(N)=O.
What is the InChIKey of benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate?
The InChIKey is OWHHSWINDDQYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-4-12(2)16(19(3)15(21)10-14(18)20)17(22)23-11-13-8-6-5-7-9-13/h5-9,12,16H,4,10-11H2,1-3H3,(H2,18,20).
What are the key properties of benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate?
benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate has a molecular weight of 320.39 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate is sourced from PubChem (CID 155059765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).