methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate

C16H24N2O3 — CID 43704276

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

About methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate

methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate (PubChem CID 43704276) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
PubChem CID43704276
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CC(N)c1ccccc1
InChIInChI=1S/C16H24N2O3/c1-11(2)9-14(16(20)21-3)18-15(19)10-13(17)12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,18,19)
InChIKeyKRYPPHVQLXHBEO-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 (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate
CID 43709430
methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate
CID 104898337
methyl 3-[(3-amino-3-phenylpropanoyl)amino]-2-methylpropanoate
CID 119951074
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018914
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605
2-[(3-amino-3-phenylpropanoyl)amino]-4-methoxybutanoic acid
CID 62478473
3-amino-N-[(2R)-1-hydroxypropan-2-yl]-3-phenylpropanamide
CID 107218545
methyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate
CID 7315878
methyl (2S)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate
CID 7315877
(2R)-2-[(3-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869978
methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 43248996
methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 3271694

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate (CID 43704276) is methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)CC(N)c1ccccc1.
What is the InChIKey of methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate?
The InChIKey is KRYPPHVQLXHBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)9-14(16(20)21-3)18-15(19)10-13(17)12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,18,19).
What are the key properties of methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate?
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate 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-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 43704276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).