methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate

C18H28N2O3 — CID 3637145

IUPACmethyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate
SMILESCCC(C)C(NC(=O)NC(C)CCc1ccccc1)C(=O)OC
InChIInChI=1S/C18H28N2O3/c1-5-13(2)16(17(21)23-4)20-18(22)19-14(3)11-12-15-9-7-6-8-10-15/h6-10,13-14,16H,5,11-12H2,1-4H3,(H2,19,20,22)
InChIKeyWQBUFZOJUNBNKN-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.89
Rot. Bonds8

About methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate

methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate (PubChem CID 3637145) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate
PubChem CID3637145
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Namemethyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate
SMILESCCC(C)C(NC(=O)NC(C)CCc1ccccc1)C(=O)OC
InChIInChI=1S/C18H28N2O3/c1-5-13(2)16(17(21)23-4)20-18(22)19-14(3)11-12-15-9-7-6-8-10-15/h6-10,13-14,16H,5,11-12H2,1-4H3,(H2,19,20,22)
InChIKeyWQBUFZOJUNBNKN-UHFFFAOYSA-N
XLogP2.89
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3S)-3-methyl-2-[[(2R)-4-phenylbutan-2-yl]carbamoylamino]pentanoate
CID 7692500
methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 664807
methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate
CID 3571846
3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid
CID 5149828
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate
CID 3952798
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
CID 18370896
methyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate
CID 40597076
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate?
The IUPAC name of methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate (CID 3637145) is methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate.
What is the SMILES notation for methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate?
The canonical SMILES for methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate is CCC(C)C(NC(=O)NC(C)CCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate?
The InChIKey is WQBUFZOJUNBNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-5-13(2)16(17(21)23-4)20-18(22)19-14(3)11-12-15-9-7-6-8-10-15/h6-10,13-14,16H,5,11-12H2,1-4H3,(H2,19,20,22).
What are the key properties of methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate?
methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate has a molecular weight of 320.43 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate is sourced from PubChem (CID 3637145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).