methyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate

C18H26ClNO5 — CID 139916761

IUPACmethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
SMILESCOCN(C(=O)OC(C)(C)C)[C@@](C)(Cc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C18H26ClNO5/c1-17(2,3)25-16(22)20(12-23-5)18(4,15(21)24-6)11-13-7-9-14(19)10-8-13/h7-10H,11-12H2,1-6H3/t18-/m0/s1
InChIKeyRMGVDUAZHRIQMZ-SFHVURJKSA-N
MW371.86 g/mol
LogP3.66
Rot. Bonds6

About methyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate

methyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate (PubChem CID 139916761) has the molecular formula C18H26ClNO5 and a molecular weight of 371.86 g/mol. Its IUPAC name is methyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
PubChem CID139916761
Molecular FormulaC18H26ClNO5
Molecular Weight371.86 g/mol
Exact Mass371.15
IUPAC Namemethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
SMILESCOCN(C(=O)OC(C)(C)C)[C@@](C)(Cc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C18H26ClNO5/c1-17(2,3)25-16(22)20(12-23-5)18(4,15(21)24-6)11-13-7-9-14(19)10-8-13/h7-10H,11-12H2,1-6H3/t18-/m0/s1
InChIKeyRMGVDUAZHRIQMZ-SFHVURJKSA-N
XLogP3.66
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-Boc-4-chloro-D-phenylalanine
CID 7018791
1-Piperidineacetic acid, alpha-(p-chlorobenzyl)-, methyl ester, hydrobromide
CID 201851
Alanine, 3-(p-chlorophenyl)-N-((2-methylpropoxy)carbonyl)-, monosodium salt, DL-
CID 23684812
2-(((Tert-butoxy)carbonyl)amino)-3-(4-chlorophenyl)propanoic acid
CID 4164897
methyl (2S,3S)-2-((tert-butoxycarbonyl)amino)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoate
CID 134952210
methyl (2S,3R)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162402193
N-(tert-Butoxycarbonyl)-4-chloro-L-phenylalanine
CID 2734499
methyl (2R)-2-acetamido-3-(4-chlorophenyl)propanoate
CID 11097169
Methyl (2S)-2-acetamido-3-(4-chlorophenyl)propanoate
CID 11172866
Methyl (S)-2-((tert-butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoate
CID 11966594
Methyl 2-acetamido-3-(4-chlorophenyl)propanoate
CID 14446679
methyl (2S)-3-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 45102402

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate (CID 139916761) is methyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate is COCN(C(=O)OC(C)(C)C)[C@@](C)(Cc1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The InChIKey is RMGVDUAZHRIQMZ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26ClNO5/c1-17(2,3)25-16(22)20(12-23-5)18(4,15(21)24-6)11-13-7-9-14(19)10-8-13/h7-10H,11-12H2,1-6H3/t18-/m0/s1.
What are the key properties of methyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
methyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate has a molecular weight of 371.86 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 139916761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).