methyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate

C23H29NO4 — CID 141179473

IUPACmethyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)OC(C)(C)C)c1ccccc1-c1cc(C)cc(C)c1
InChIInChI=1S/C23H29NO4/c1-15-12-16(2)14-18(13-15)19-10-8-9-11-20(19)24(17(3)21(25)27-7)22(26)28-23(4,5)6/h8-14,17H,1-7H3/t17-/m0/s1
InChIKeyLWMIODMWSMURFQ-KRWDZBQOSA-N
MW383.49 g/mol
LogP5.27
Rot. Bonds4

About methyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate

methyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate (PubChem CID 141179473) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate
PubChem CID141179473
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Namemethyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)OC(C)(C)C)c1ccccc1-c1cc(C)cc(C)c1
InChIInChI=1S/C23H29NO4/c1-15-12-16(2)14-18(13-15)19-10-8-9-11-20(19)24(17(3)21(25)27-7)22(26)28-23(4,5)6/h8-14,17H,1-7H3/t17-/m0/s1
InChIKeyLWMIODMWSMURFQ-KRWDZBQOSA-N
XLogP5.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate
CID 141179475
ethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate
CID 141179469
(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid
CID 141179478
methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(3-propan-2-ylphenyl)anilino]propanoate
CID 141179492
methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate
CID 141179557
(2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 121472653
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
(2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 68740222
ethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate
CID 141179508
tert-butyl 2-(2-methoxy-N-methylanilino)propanoate
CID 64689348
ethyl (2S)-3-methyl-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]butanoate
CID 102400365
tert-butyl N-methoxy-N-(2-methylphenyl)carbamate
CID 54101933

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate?
The IUPAC name of methyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate (CID 141179473) is methyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate?
The canonical SMILES for methyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate is COC(=O)[C@H](C)N(C(=O)OC(C)(C)C)c1ccccc1-c1cc(C)cc(C)c1.
What is the InChIKey of methyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate?
The InChIKey is LWMIODMWSMURFQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29NO4/c1-15-12-16(2)14-18(13-15)19-10-8-9-11-20(19)24(17(3)21(25)27-7)22(26)28-23(4,5)6/h8-14,17H,1-7H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate?
methyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate has a molecular weight of 383.49 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate is sourced from PubChem (CID 141179473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).