methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate

C21H29NO6 — CID 147619536

IUPACmethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate
SMILESCCC(=O)CC(=O)c1ccc(CC(C(=O)OC)N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H29NO6/c1-7-16(23)13-18(24)15-10-8-14(9-11-15)12-17(19(25)27-6)22(5)20(26)28-21(2,3)4/h8-11,17H,7,12-13H2,1-6H3
InChIKeyGDPDKABCDOZUMH-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.19
Rot. Bonds8

About methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate

methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate (PubChem CID 147619536) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate
PubChem CID147619536
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Namemethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate
SMILESCCC(=O)CC(=O)c1ccc(CC(C(=O)OC)N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H29NO6/c1-7-16(23)13-18(24)15-10-8-14(9-11-15)12-17(19(25)27-6)22(5)20(26)28-21(2,3)4/h8-11,17H,7,12-13H2,1-6H3
InChIKeyGDPDKABCDOZUMH-UHFFFAOYSA-N
XLogP3.19
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 160621440
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate
CID 54267401
3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 137360249
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
CID 154928797
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid
CID 71243392
3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 22327028
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 73236163
3-(4-ethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 163151307

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate?
The IUPAC name of methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate (CID 147619536) is methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate is CCC(=O)CC(=O)c1ccc(CC(C(=O)OC)N(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate?
The InChIKey is GDPDKABCDOZUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-7-16(23)13-18(24)15-10-8-14(9-11-15)12-17(19(25)27-6)22(5)20(26)28-21(2,3)4/h8-11,17H,7,12-13H2,1-6H3.
What are the key properties of methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate?
methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate has a molecular weight of 391.46 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate is sourced from PubChem (CID 147619536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).