methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoate

C16H22N2O4 — CID 664498

IUPACmethyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)Nc1ccc(C(C)=O)cc1)C(=O)OC
InChIInChI=1S/C16H22N2O4/c1-5-10(2)14(15(20)22-4)18-16(21)17-13-8-6-12(7-9-13)11(3)19/h6-10,14H,5H2,1-4H3,(H2,17,18,21)/t10?,14-/m0/s1
InChIKeyMOBYMHLXDFGHEO-SBNLOKMTSA-N
MW306.36 g/mol
LogP2.60
Rot. Bonds6

About methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoate

methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoate (PubChem CID 664498) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoate
PubChem CID664498
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)Nc1ccc(C(C)=O)cc1)C(=O)OC
InChIInChI=1S/C16H22N2O4/c1-5-10(2)14(15(20)22-4)18-16(21)17-13-8-6-12(7-9-13)11(3)19/h6-10,14H,5H2,1-4H3,(H2,17,18,21)/t10?,14-/m0/s1
InChIKeyMOBYMHLXDFGHEO-SBNLOKMTSA-N
XLogP2.60
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoate (CID 664498) is methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoate is CCC(C)[C@H](NC(=O)Nc1ccc(C(C)=O)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoate?
The InChIKey is MOBYMHLXDFGHEO-SBNLOKMTSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-5-10(2)14(15(20)22-4)18-16(21)17-13-8-6-12(7-9-13)11(3)19/h6-10,14H,5H2,1-4H3,(H2,17,18,21)/t10?,14-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoate?
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoate has a molecular weight of 306.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoate is sourced from PubChem (CID 664498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).