methyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate

C15H18N2O6 — CID 122580688

IUPACmethyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCNC(=O)C(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H18N2O6/c1-16-14(20)13(19)11(8-12(18)22-2)17-15(21)23-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyPAENZSJVVQCRLI-UHFFFAOYSA-N
MW322.32 g/mol
LogP0.16
Rot. Bonds7

About methyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate

methyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 122580688) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is methyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate
PubChem CID122580688
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Namemethyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCNC(=O)C(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H18N2O6/c1-16-14(20)13(19)11(8-12(18)22-2)17-15(21)23-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyPAENZSJVVQCRLI-UHFFFAOYSA-N
XLogP0.16
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827
methyl (3R)-4-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methoxy-1,4-dioxobutan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-3-[[(2R)-4-methoxy-2-[[(2R)-4-methoxy-2-[[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoate
CID 124918997
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate
CID 53448599
(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 7020253
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66587525
bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 174691464

Frequently Asked Questions

What is the IUPAC name of methyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate (CID 122580688) is methyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate is CNC(=O)C(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is PAENZSJVVQCRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-16-14(20)13(19)11(8-12(18)22-2)17-15(21)23-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,16,20)(H,17,21).
What are the key properties of methyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate?
methyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 322.32 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 122580688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).