methyl 2-[(2-amino-2,3-dimethyl-3-phenylbutanoyl)amino]-2-methylpropanoate

C17H26N2O3 — CID 162639845

IUPACmethyl 2-[(2-amino-2,3-dimethyl-3-phenylbutanoyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)C(C)(N)C(C)(C)c1ccccc1
InChIInChI=1S/C17H26N2O3/c1-15(2,12-10-8-7-9-11-12)17(5,18)13(20)19-16(3,4)14(21)22-6/h7-11H,18H2,1-6H3,(H,19,20)
InChIKeyYWRJLOSQQNIFRZ-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.75
Rot. Bonds5

About methyl 2-[(2-amino-2,3-dimethyl-3-phenylbutanoyl)amino]-2-methylpropanoate

methyl 2-[(2-amino-2,3-dimethyl-3-phenylbutanoyl)amino]-2-methylpropanoate (PubChem CID 162639845) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl 2-[(2-amino-2,3-dimethyl-3-phenylbutanoyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-2,3-dimethyl-3-phenylbutanoyl)amino]-2-methylpropanoate
PubChem CID162639845
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namemethyl 2-[(2-amino-2,3-dimethyl-3-phenylbutanoyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)C(C)(N)C(C)(C)c1ccccc1
InChIInChI=1S/C17H26N2O3/c1-15(2,12-10-8-7-9-11-12)17(5,18)13(20)19-16(3,4)14(21)22-6/h7-11H,18H2,1-6H3,(H,19,20)
InChIKeyYWRJLOSQQNIFRZ-UHFFFAOYSA-N
XLogP1.75
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

peptide 30 [PMID: 27019010]
CID 11750118
Methyl 2-(2-amino-3-phenylpropanamido)-4-methylpentanoate hydrochloride
CID 11958761
methyl 2-[[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]-methyl-amino]acetate
CID 67445007
Phenylalanylalanine zwitterion
CID 6993123
Ethyl 2-(1-phenylcyclopentanecarboxamido)acetate
CID 662639
(2R,5R)-1-acetyl-5-benzyl-N-(2-methoxyethyl)-2-methyl-2H-pyrrole-5-carboxamide
CID 5459735
methyl (S)-2-[(2S,3S)-2-((3S,4S)-3-amino-4-{(S)-3,3-dimethyl-2-[(S)-4-methyl-2-(3-methylbutyrylamino)pentanoylamino]butyrylamino}-5-phenylpentanoylamino)-3-methylpentanoylamino]-3-methylbutyrate
CID 60162765
L-Phenylalanine, L-leucyl-, methyl ester
CID 1549944
Phe-Leu-OMe
CID 7370972
methyl 2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetate
CID 9814200
Methyl (2S)-2-[(2S)-2-amino-3-phenylpropanamido]propanoate
CID 11346715
Ac-Ala-Phe-Val-OMe
CID 164619436

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-2,3-dimethyl-3-phenylbutanoyl)amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(2-amino-2,3-dimethyl-3-phenylbutanoyl)amino]-2-methylpropanoate (CID 162639845) is methyl 2-[(2-amino-2,3-dimethyl-3-phenylbutanoyl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(2-amino-2,3-dimethyl-3-phenylbutanoyl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(2-amino-2,3-dimethyl-3-phenylbutanoyl)amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)C(C)(N)C(C)(C)c1ccccc1.
What is the InChIKey of methyl 2-[(2-amino-2,3-dimethyl-3-phenylbutanoyl)amino]-2-methylpropanoate?
The InChIKey is YWRJLOSQQNIFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-15(2,12-10-8-7-9-11-12)17(5,18)13(20)19-16(3,4)14(21)22-6/h7-11H,18H2,1-6H3,(H,19,20).
What are the key properties of methyl 2-[(2-amino-2,3-dimethyl-3-phenylbutanoyl)amino]-2-methylpropanoate?
methyl 2-[(2-amino-2,3-dimethyl-3-phenylbutanoyl)amino]-2-methylpropanoate has a molecular weight of 306.41 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-2,3-dimethyl-3-phenylbutanoyl)amino]-2-methylpropanoate is sourced from PubChem (CID 162639845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).