methyl 3-[benzyl-[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]amino]propanoate

C21H31N3O4 — CID 52502765

IUPACmethyl 3-[benzyl-[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]amino]propanoate
SMILESCOC(=O)CCN(CC(=O)NC(=O)N[C@@H]1CCCC[C@@H]1C)Cc1ccccc1
InChIInChI=1S/C21H31N3O4/c1-16-8-6-7-11-18(16)22-21(27)23-19(25)15-24(13-12-20(26)28-2)14-17-9-4-3-5-10-17/h3-5,9-10,16,18H,6-8,11-15H2,1-2H3,(H2,22,23,25,27)/t16-,18+/m0/s1
InChIKeyYSIRDEKIMMCDGD-FUHWJXTLSA-N
MW389.50 g/mol
LogP2.46
Rot. Bonds8

About methyl 3-[benzyl-[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]amino]propanoate

methyl 3-[benzyl-[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]amino]propanoate (PubChem CID 52502765) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is methyl 3-[benzyl-[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]amino]propanoate
PubChem CID52502765
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Namemethyl 3-[benzyl-[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]amino]propanoate
SMILESCOC(=O)CCN(CC(=O)NC(=O)N[C@@H]1CCCC[C@@H]1C)Cc1ccccc1
InChIInChI=1S/C21H31N3O4/c1-16-8-6-7-11-18(16)22-21(27)23-19(25)15-24(13-12-20(26)28-2)14-17-9-4-3-5-10-17/h3-5,9-10,16,18H,6-8,11-15H2,1-2H3,(H2,22,23,25,27)/t16-,18+/m0/s1
InChIKeyYSIRDEKIMMCDGD-FUHWJXTLSA-N
XLogP2.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]amino]propanoate?
The IUPAC name of methyl 3-[benzyl-[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]amino]propanoate (CID 52502765) is methyl 3-[benzyl-[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]amino]propanoate?
The canonical SMILES for methyl 3-[benzyl-[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]amino]propanoate is COC(=O)CCN(CC(=O)NC(=O)N[C@@H]1CCCC[C@@H]1C)Cc1ccccc1.
What is the InChIKey of methyl 3-[benzyl-[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]amino]propanoate?
The InChIKey is YSIRDEKIMMCDGD-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-16-8-6-7-11-18(16)22-21(27)23-19(25)15-24(13-12-20(26)28-2)14-17-9-4-3-5-10-17/h3-5,9-10,16,18H,6-8,11-15H2,1-2H3,(H2,22,23,25,27)/t16-,18+/m0/s1.
What are the key properties of methyl 3-[benzyl-[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]amino]propanoate?
methyl 3-[benzyl-[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]amino]propanoate has a molecular weight of 389.50 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]amino]propanoate is sourced from PubChem (CID 52502765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).