methyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate

C18H29NO2 — CID 107875948

IUPACmethyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NCC(c1ccccc1)C(C)C
InChIInChI=1S/C18H29NO2/c1-13(2)11-17(18(20)21-5)19-12-16(14(3)4)15-9-7-6-8-10-15/h6-10,13-14,16-17,19H,11-12H2,1-5H3
InChIKeyHJMLNWBYESBALC-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.60
Rot. Bonds8

About methyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate

methyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate (PubChem CID 107875948) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is methyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate
PubChem CID107875948
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Namemethyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NCC(c1ccccc1)C(C)C
InChIInChI=1S/C18H29NO2/c1-13(2)11-17(18(20)21-5)19-12-16(14(3)4)15-9-7-6-8-10-15/h6-10,13-14,16-17,19H,11-12H2,1-5H3
InChIKeyHJMLNWBYESBALC-UHFFFAOYSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate
CID 104898337
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018914
2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245773
methyl (2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylpentanoate
CID 103954829
methyl (2R)-2-[(2-methoxyphenyl)methylamino]-4-methylpentanoate
CID 101125242
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245759
methyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate
CID 62877206
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
(2S)-2-methoxy-N-[(2R)-3-methyl-2-phenylbutyl]-2-phenylacetamide
CID 95633628
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate (CID 107875948) is methyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate is COC(=O)C(CC(C)C)NCC(c1ccccc1)C(C)C.
What is the InChIKey of methyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate?
The InChIKey is HJMLNWBYESBALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13(2)11-17(18(20)21-5)19-12-16(14(3)4)15-9-7-6-8-10-15/h6-10,13-14,16-17,19H,11-12H2,1-5H3.
What are the key properties of methyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate?
methyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate has a molecular weight of 291.44 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate is sourced from PubChem (CID 107875948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).