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

C15H22N2O4 — CID 663653

IUPACmethyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)Nc1cccc(OC)c1)C(=O)OC
InChIInChI=1S/C15H22N2O4/c1-5-10(2)13(14(18)21-4)17-15(19)16-11-7-6-8-12(9-11)20-3/h6-10,13H,5H2,1-4H3,(H2,16,17,19)/t10?,13-/m0/s1
InChIKeyYQHCAFAFTWEDMP-HQVZTVAUSA-N
MW294.35 g/mol
LogP2.40
Rot. Bonds6

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

methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoate (PubChem CID 663653) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoate
PubChem CID663653
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)Nc1cccc(OC)c1)C(=O)OC
InChIInChI=1S/C15H22N2O4/c1-5-10(2)13(14(18)21-4)17-15(19)16-11-7-6-8-12(9-11)20-3/h6-10,13H,5H2,1-4H3,(H2,16,17,19)/t10?,13-/m0/s1
InChIKeyYQHCAFAFTWEDMP-HQVZTVAUSA-N
XLogP2.40
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3,4-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
1-Cyclooctyl-3-(3-methoxyphenyl)urea
CID 17267106
3-[(Dimethylcarbamoyl)amino]phenyl dimethylcarbamate
CID 883449
(R)-4-Dipentylcarbamoyl-4-[3-(3-methoxy-phenyl)-ureido]-butyric acid
CID 44370451
Monomethyl karbutilate
CID 99414
Urea, 1,1-dimethyl-3-(m-hydroxyphenyl)-, isopropylcarbamate (ester)
CID 99416
3-(m-Hydroxyphenyl)-1,1-dimethylurea isobutylcarbamate
CID 99417

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoate (CID 663653) is methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoate is CCC(C)[C@H](NC(=O)Nc1cccc(OC)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoate?
The InChIKey is YQHCAFAFTWEDMP-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-10(2)13(14(18)21-4)17-15(19)16-11-7-6-8-12(9-11)20-3/h6-10,13H,5H2,1-4H3,(H2,16,17,19)/t10?,13-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoate?
methyl (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoate has a molecular weight of 294.35 g/mol, XLogP of 2.40, 6 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-methylpentanoate is sourced from PubChem (CID 663653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).