methyl (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoate

C18H20N2O4 — CID 135183782

IUPACmethyl (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1cccc(C)c1
InChIInChI=1S/C18H20N2O4/c1-12-4-3-5-14(10-12)19-18(23)20-16(17(22)24-2)11-13-6-8-15(21)9-7-13/h3-10,16,21H,11H2,1-2H3,(H2,19,20,23)/t16-/m0/s1
InChIKeyNMXHMPMHUZEJNE-INIZCTEOSA-N
MW328.37 g/mol
LogP2.61
Rot. Bonds5

About methyl (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoate

methyl (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoate (PubChem CID 135183782) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoate
PubChem CID135183782
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1cccc(C)c1
InChIInChI=1S/C18H20N2O4/c1-12-4-3-5-14(10-12)19-18(23)20-16(17(22)24-2)11-13-6-8-15(21)9-7-13/h3-10,16,21H,11H2,1-2H3,(H2,19,20,23)/t16-/m0/s1
InChIKeyNMXHMPMHUZEJNE-INIZCTEOSA-N
XLogP2.61
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid
CID 53357711
acetic acid;1-ethyl-3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea
CID 56665367
acetic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid
CID 56668624
Tyr-D-Ala-Gly-NMePhe
CID 45483974
3,3,3-Trifluoro-2-[[(4-hydroxyanilino)-oxomethyl]amino]-2-phenylpropanoic acid ethyl ester
CID 3414134
(2S)-2-[(4-methoxyphenoxy)carbonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266911
2-[(4-Chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)propanoic acid
CID 124092285
(S)-2-[3-(4-Ethoxy-phenyl)-ureido]-3-phenyl-propionic acid
CID 945042
(2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 664188
(R)-2-[(S)-3-(3-Hydroxy-phenyl)-1-((S)-3-methyl-1-phenylcarbamoyl-butylcarbamoyl)-propylamino]-propionic acid
CID 44460358
(R)-2-[(S)-3-(4-Hydroxy-phenyl)-1-((S)-3-methyl-1-phenylcarbamoyl-butylcarbamoyl)-propylamino]-propionic acid
CID 44460370
(S)-Methyl 2-(3-amino-4-((S)-2-aminohexanamido)benzamido)-3-(4-hydroxyphenyl)propanoate
CID 118734292

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoate?
The IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoate (CID 135183782) is methyl (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1cccc(C)c1.
What is the InChIKey of methyl (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoate?
The InChIKey is NMXHMPMHUZEJNE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-4-3-5-14(10-12)19-18(23)20-16(17(22)24-2)11-13-6-8-15(21)9-7-13/h3-10,16,21H,11H2,1-2H3,(H2,19,20,23)/t16-/m0/s1.
What are the key properties of methyl (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoate?
methyl (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoate has a molecular weight of 328.37 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoate is sourced from PubChem (CID 135183782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).