methyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate

C16H24N2O3 — CID 63324348

IUPACmethyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CCC(N)c1ccccc1)C(C)C
InChIInChI=1S/C16H24N2O3/c1-11(2)15(16(20)21-3)18-14(19)10-9-13(17)12-7-5-4-6-8-12/h4-8,11,13,15H,9-10,17H2,1-3H3,(H,18,19)
InChIKeyRQXBPKSWCXSJKI-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.78
Rot. Bonds7

About methyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate

methyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate (PubChem CID 63324348) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate
PubChem CID63324348
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CCC(N)c1ccccc1)C(C)C
InChIInChI=1S/C16H24N2O3/c1-11(2)15(16(20)21-3)18-14(19)10-9-13(17)12-7-5-4-6-8-12/h4-8,11,13,15H,9-10,17H2,1-3H3,(H,18,19)
InChIKeyRQXBPKSWCXSJKI-UHFFFAOYSA-N
XLogP1.78
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate
CID 86978264
4-amino-N-(4-hydroxybutan-2-yl)-4-phenylbutanamide
CID 83176722
(2R)-2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 79010019
2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 61157521
4-amino-N-(1-hydroxy-4-methylpentan-3-yl)-4-phenylbutanamide
CID 103810708
4-amino-N-(3-ethylpentan-2-yl)-4-phenylbutanamide
CID 63842319
4-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-phenylbutanamide
CID 63324351
2-[(4-amino-4-phenylbutanoyl)amino]pentanoic acid
CID 63323773
4-amino-N-(2-methoxypropyl)-4-phenylbutanamide
CID 102695108
methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate
CID 43408320
4-amino-N-octan-2-yl-4-phenylbutanamide
CID 63323854
methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate
CID 43709430

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate (CID 63324348) is methyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)CCC(N)c1ccccc1)C(C)C.
What is the InChIKey of methyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate?
The InChIKey is RQXBPKSWCXSJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)15(16(20)21-3)18-14(19)10-9-13(17)12-7-5-4-6-8-12/h4-8,11,13,15H,9-10,17H2,1-3H3,(H,18,19).
What are the key properties of methyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate?
methyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate has a molecular weight of 292.38 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 63324348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).