methyl 3-[4-(cyclohexylmethoxy)phenyl]-2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoate

C31H42N2O5 — CID 70124742

IUPACmethyl 3-[4-(cyclohexylmethoxy)phenyl]-2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(OCC2CCCCC2)cc1)NC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C31H42N2O5/c1-31(2,3)28(33-27(34)20-22-11-7-5-8-12-22)29(35)32-26(30(36)37-4)19-23-15-17-25(18-16-23)38-21-24-13-9-6-10-14-24/h5,7-8,11-12,15-18,24,26,28H,6,9-10,13-14,19-21H2,1-4H3,(H,32,35)(H,33,34)/t26?,28-/m1/s1
InChIKeyURCSHGFWQKLVHD-SVNIRARHSA-N
MW522.69 g/mol
LogP4.62
Rot. Bonds11

About methyl 3-[4-(cyclohexylmethoxy)phenyl]-2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoate

methyl 3-[4-(cyclohexylmethoxy)phenyl]-2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoate (PubChem CID 70124742) has the molecular formula C31H42N2O5 and a molecular weight of 522.69 g/mol. Its IUPAC name is methyl 3-[4-(cyclohexylmethoxy)phenyl]-2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(cyclohexylmethoxy)phenyl]-2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoate
PubChem CID70124742
Molecular FormulaC31H42N2O5
Molecular Weight522.69 g/mol
Exact Mass522.31
IUPAC Namemethyl 3-[4-(cyclohexylmethoxy)phenyl]-2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(OCC2CCCCC2)cc1)NC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C31H42N2O5/c1-31(2,3)28(33-27(34)20-22-11-7-5-8-12-22)29(35)32-26(30(36)37-4)19-23-15-17-25(18-16-23)38-21-24-13-9-6-10-14-24/h5,7-8,11-12,15-18,24,26,28H,6,9-10,13-14,19-21H2,1-4H3,(H,32,35)(H,33,34)/t26?,28-/m1/s1
InChIKeyURCSHGFWQKLVHD-SVNIRARHSA-N
XLogP4.62
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-(cyclohexylmethoxy)phenyl]-2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate
CID 70123177
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
(3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 101199390
2-tert-butyl-N-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]-3-oxopropan-2-yl]-5-phenylpentanamide
CID 142041257
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 67578288
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355688
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] cyclohexanecarboxylate
CID 9017205
methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
CID 7326241
methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
CID 41263636
methyl 3-phenyl-2-(piperidine-2-carbonylamino)propanoate;hydrochloride
CID 119290974

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(cyclohexylmethoxy)phenyl]-2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoate?
The IUPAC name of methyl 3-[4-(cyclohexylmethoxy)phenyl]-2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoate (CID 70124742) is methyl 3-[4-(cyclohexylmethoxy)phenyl]-2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[4-(cyclohexylmethoxy)phenyl]-2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoate?
The canonical SMILES for methyl 3-[4-(cyclohexylmethoxy)phenyl]-2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoate is COC(=O)C(Cc1ccc(OCC2CCCCC2)cc1)NC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 3-[4-(cyclohexylmethoxy)phenyl]-2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoate?
The InChIKey is URCSHGFWQKLVHD-SVNIRARHSA-N. The full InChI is InChI=1S/C31H42N2O5/c1-31(2,3)28(33-27(34)20-22-11-7-5-8-12-22)29(35)32-26(30(36)37-4)19-23-15-17-25(18-16-23)38-21-24-13-9-6-10-14-24/h5,7-8,11-12,15-18,24,26,28H,6,9-10,13-14,19-21H2,1-4H3,(H,32,35)(H,33,34)/t26?,28-/m1/s1.
What are the key properties of methyl 3-[4-(cyclohexylmethoxy)phenyl]-2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoate?
methyl 3-[4-(cyclohexylmethoxy)phenyl]-2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoate has a molecular weight of 522.69 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(cyclohexylmethoxy)phenyl]-2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoate is sourced from PubChem (CID 70124742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).