methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate

C17H26N2O3 — CID 3571846

IUPACmethyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate
SMILESCCC(C)C(NC(=O)NCCCc1ccccc1)C(=O)OC
InChIInChI=1S/C17H26N2O3/c1-4-13(2)15(16(20)22-3)19-17(21)18-12-8-11-14-9-6-5-7-10-14/h5-7,9-10,13,15H,4,8,11-12H2,1-3H3,(H2,18,19,21)
InChIKeyWGJHDUHWWIVSPF-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.51
Rot. Bonds8

About methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate

methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate (PubChem CID 3571846) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate
PubChem CID3571846
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namemethyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate
SMILESCCC(C)C(NC(=O)NCCCc1ccccc1)C(=O)OC
InChIInChI=1S/C17H26N2O3/c1-4-13(2)15(16(20)22-3)19-17(21)18-12-8-11-14-9-6-5-7-10-14/h5-7,9-10,13,15H,4,8,11-12H2,1-3H3,(H2,18,19,21)
InChIKeyWGJHDUHWWIVSPF-UHFFFAOYSA-N
XLogP2.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-3-methyl-2-[[(2R)-4-phenylbutan-2-yl]carbamoylamino]pentanoate
CID 7692500
methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate
CID 3637145
methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate
CID 3952798
(2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide
CID 2562392
(2S)-2-amino-3-methyl-N-(3-phenylpropyl)pentanamide
CID 22690930
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
methyl 3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate
CID 3409268
methyl 2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate
CID 3755808
methyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate
CID 16682459
1-ethyl-3-(3-phenylpropyl)urea
CID 11769661
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
methyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate
CID 134871257

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate?
The IUPAC name of methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate (CID 3571846) is methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate.
What is the SMILES notation for methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate?
The canonical SMILES for methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate is CCC(C)C(NC(=O)NCCCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate?
The InChIKey is WGJHDUHWWIVSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-4-13(2)15(16(20)22-3)19-17(21)18-12-8-11-14-9-6-5-7-10-14/h5-7,9-10,13,15H,4,8,11-12H2,1-3H3,(H2,18,19,21).
What are the key properties of methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate?
methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate has a molecular weight of 306.41 g/mol, XLogP of 2.51, 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-(3-phenylpropylcarbamoylamino)pentanoate is sourced from PubChem (CID 3571846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).