methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(4-propan-2-ylphenyl)anilino]propanoate

C27H29NO4 — CID 141179519

IUPACmethyl (2S)-2-[N-phenylmethoxycarbonyl-2-(4-propan-2-ylphenyl)anilino]propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)OCc1ccccc1)c1ccccc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C27H29NO4/c1-19(2)22-14-16-23(17-15-22)24-12-8-9-13-25(24)28(20(3)26(29)31-4)27(30)32-18-21-10-6-5-7-11-21/h5-17,19-20H,18H2,1-4H3/t20-/m0/s1
InChIKeyPHFZNPUNXXEPLT-FQEVSTJZSA-N
MW431.53 g/mol
LogP6.18
Rot. Bonds7

About methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(4-propan-2-ylphenyl)anilino]propanoate

methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(4-propan-2-ylphenyl)anilino]propanoate (PubChem CID 141179519) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(4-propan-2-ylphenyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[N-phenylmethoxycarbonyl-2-(4-propan-2-ylphenyl)anilino]propanoate
PubChem CID141179519
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Namemethyl (2S)-2-[N-phenylmethoxycarbonyl-2-(4-propan-2-ylphenyl)anilino]propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)OCc1ccccc1)c1ccccc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C27H29NO4/c1-19(2)22-14-16-23(17-15-22)24-12-8-9-13-25(24)28(20(3)26(29)31-4)27(30)32-18-21-10-6-5-7-11-21/h5-17,19-20H,18H2,1-4H3/t20-/m0/s1
InChIKeyPHFZNPUNXXEPLT-FQEVSTJZSA-N
XLogP6.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(3-propan-2-ylphenyl)anilino]propanoate
CID 141179492
ethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate
CID 141179508
methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate
CID 141179475
benzyl N-methyl-N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 118284724
(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid
CID 18638332
methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate
CID 69154974
methyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate
CID 141179473
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
CID 141057085
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate
CID 57250956
benzyl N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-methoxycarbamate
CID 22868379
benzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate
CID 15339251

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(4-propan-2-ylphenyl)anilino]propanoate?
The IUPAC name of methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(4-propan-2-ylphenyl)anilino]propanoate (CID 141179519) is methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(4-propan-2-ylphenyl)anilino]propanoate.
What is the SMILES notation for methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(4-propan-2-ylphenyl)anilino]propanoate?
The canonical SMILES for methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(4-propan-2-ylphenyl)anilino]propanoate is COC(=O)[C@H](C)N(C(=O)OCc1ccccc1)c1ccccc1-c1ccc(C(C)C)cc1.
What is the InChIKey of methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(4-propan-2-ylphenyl)anilino]propanoate?
The InChIKey is PHFZNPUNXXEPLT-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29NO4/c1-19(2)22-14-16-23(17-15-22)24-12-8-9-13-25(24)28(20(3)26(29)31-4)27(30)32-18-21-10-6-5-7-11-21/h5-17,19-20H,18H2,1-4H3/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(4-propan-2-ylphenyl)anilino]propanoate?
methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(4-propan-2-ylphenyl)anilino]propanoate has a molecular weight of 431.53 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(4-propan-2-ylphenyl)anilino]propanoate is sourced from PubChem (CID 141179519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).