methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate

C20H29NO6 — CID 15433160

IUPACmethyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
SMILESCOC(=O)CCN(C(=O)OC(C)(C)C)[C@@H](CC(=O)OC)Cc1ccccc1
InChIInChI=1S/C20H29NO6/c1-20(2,3)27-19(24)21(12-11-17(22)25-4)16(14-18(23)26-5)13-15-9-7-6-8-10-15/h6-10,16H,11-14H2,1-5H3/t16-/m1/s1
InChIKeyZNUMTUDFOSOIOY-MRXNPFEDSA-N
MW379.45 g/mol
LogP2.96
Rot. Bonds8

About methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate

methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate (PubChem CID 15433160) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
PubChem CID15433160
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Namemethyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
SMILESCOC(=O)CCN(C(=O)OC(C)(C)C)[C@@H](CC(=O)OC)Cc1ccccc1
InChIInChI=1S/C20H29NO6/c1-20(2,3)27-19(24)21(12-11-17(22)25-4)16(14-18(23)26-5)13-15-9-7-6-8-10-15/h6-10,16H,11-14H2,1-5H3/t16-/m1/s1
InChIKeyZNUMTUDFOSOIOY-MRXNPFEDSA-N
XLogP2.96
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155572646
3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 175494223
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
CID 10936520
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
CID 141040791
(3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid
CID 159062174
tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate
CID 59475149
methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate
CID 97017592
methyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 175494241
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-phenylpropan-2-yl]amino]acetic acid
CID 57126897
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate
CID 10687240
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate?
The IUPAC name of methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate (CID 15433160) is methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate.
What is the SMILES notation for methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate?
The canonical SMILES for methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate is COC(=O)CCN(C(=O)OC(C)(C)C)[C@@H](CC(=O)OC)Cc1ccccc1.
What is the InChIKey of methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate?
The InChIKey is ZNUMTUDFOSOIOY-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29NO6/c1-20(2,3)27-19(24)21(12-11-17(22)25-4)16(14-18(23)26-5)13-15-9-7-6-8-10-15/h6-10,16H,11-14H2,1-5H3/t16-/m1/s1.
What are the key properties of methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate?
methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate has a molecular weight of 379.45 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 15433160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).