methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

C23H34F3N3O4 — CID 100935642

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](N)(CC(C)C)C(F)(F)F
InChIInChI=1S/C23H34F3N3O4/c1-14(2)11-17(29-21(32)22(27,13-15(3)4)23(24,25)26)19(30)28-18(20(31)33-5)12-16-9-7-6-8-10-16/h6-10,14-15,17-18H,11-13,27H2,1-5H3,(H,28,30)(H,29,32)/t17-,18-,22-/m0/s1
InChIKeyMJUJTYGSWCSMQC-SPEDKVCISA-N
MW473.54 g/mol
LogP2.72
Rot. Bonds11

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 100935642) has the molecular formula C23H34F3N3O4 and a molecular weight of 473.54 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
PubChem CID100935642
Molecular FormulaC23H34F3N3O4
Molecular Weight473.54 g/mol
Exact Mass473.25
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](N)(CC(C)C)C(F)(F)F
InChIInChI=1S/C23H34F3N3O4/c1-14(2)11-17(29-21(32)22(27,13-15(3)4)23(24,25)26)19(30)28-18(20(31)33-5)12-16-9-7-6-8-10-16/h6-10,14-15,17-18H,11-13,27H2,1-5H3,(H,28,30)(H,29,32)/t17-,18-,22-/m0/s1
InChIKeyMJUJTYGSWCSMQC-SPEDKVCISA-N
XLogP2.72
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanoate
CID 24756379
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid
CID 100935631
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
methyl (2S)-2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]-3-phenylpropanoate
CID 101225931
methyl 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 3767651
methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 159904050
benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 138958245
methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 15172468
(2S)-2-acetamido-4-methyl-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 3082654

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (CID 100935642) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](N)(CC(C)C)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The InChIKey is MJUJTYGSWCSMQC-SPEDKVCISA-N. The full InChI is InChI=1S/C23H34F3N3O4/c1-14(2)11-17(29-21(32)22(27,13-15(3)4)23(24,25)26)19(30)28-18(20(31)33-5)12-16-9-7-6-8-10-16/h6-10,14-15,17-18H,11-13,27H2,1-5H3,(H,28,30)(H,29,32)/t17-,18-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 473.54 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 100935642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).