methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylbutanoate

C14H20N2O4 — CID 943517

IUPACmethyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1cccc(OC)c1)C(C)C
InChIInChI=1S/C14H20N2O4/c1-9(2)12(13(17)20-4)16-14(18)15-10-6-5-7-11(8-10)19-3/h5-9,12H,1-4H3,(H2,15,16,18)/t12-/m0/s1
InChIKeyZYGBDQIUMVDXCQ-LBPRGKRZSA-N
MW280.32 g/mol
LogP2.01
Rot. Bonds5

About methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylbutanoate

methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylbutanoate (PubChem CID 943517) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylbutanoate
PubChem CID943517
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1cccc(OC)c1)C(C)C
InChIInChI=1S/C14H20N2O4/c1-9(2)12(13(17)20-4)16-14(18)15-10-6-5-7-11(8-10)19-3/h5-9,12H,1-4H3,(H2,15,16,18)/t12-/m0/s1
InChIKeyZYGBDQIUMVDXCQ-LBPRGKRZSA-N
XLogP2.01
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Karbutilate
CID 312440
Methyl N-(m-((butylcarbamoyl)oxy)phenyl)carbamate
CID 26183
3-(3-Methoxyphenyl)-1,1-dimethylurea
CID 34178
1-(M-Anisyl)-3-benzylurea
CID 2822865
(R)-2-[3-(3,5-Dimethoxy-phenyl)-ureido]-4-methylsulfanyl-butyric acid methyl ester
CID 1958042
(S)-2-[3-(3,5-Dimethoxy-phenyl)-ureido]-4-methylsulfanyl-butyric acid
CID 2005332
(S)-2-[3-(3,4-Dimethoxy-phenyl)-ureido]-4-methylsulfanyl-butyric acid
CID 2009112
(S)-2-[3-(3,4-Dimethoxy-phenyl)-ureido]-4-methylsulfanyl-butyric acid methyl ester
CID 2016178
N-(3-methoxyphenyl)-2-[4-methyl-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4306751
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid
CID 7529644
(S)-2-[3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682291
N-Cyclooctyl-N'-(3-methoxyphenyl)urea
CID 17267106

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylbutanoate (CID 943517) is methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)Nc1cccc(OC)c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylbutanoate?
The InChIKey is ZYGBDQIUMVDXCQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(2)12(13(17)20-4)16-14(18)15-10-6-5-7-11(8-10)19-3/h5-9,12H,1-4H3,(H2,15,16,18)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylbutanoate?
methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylbutanoate has a molecular weight of 280.32 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 943517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).