ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoate

C25H41N3O4 — CID 154721422

IUPACethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)(C)Cc1ccccc1)C(C)(C)C)C(C)C
InChIInChI=1S/C25H41N3O4/c1-9-32-23(31)18(16(2)3)27-22(30)20(24(4,5)6)28-21(29)19(26)25(7,8)15-17-13-11-10-12-14-17/h10-14,16,18-20H,9,15,26H2,1-8H3,(H,27,30)(H,28,29)/t18-,19+,20+/m0/s1
InChIKeyMJSFYIOYGBLTAA-XUVXKRRUSA-N
MW447.62 g/mol
LogP2.82
Rot. Bonds10

About ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoate

ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoate (PubChem CID 154721422) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoate
PubChem CID154721422
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Nameethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)(C)Cc1ccccc1)C(C)(C)C)C(C)C
InChIInChI=1S/C25H41N3O4/c1-9-32-23(31)18(16(2)3)27-22(30)20(24(4,5)6)28-21(29)19(26)25(7,8)15-17-13-11-10-12-14-17/h10-14,16,18-20H,9,15,26H2,1-8H3,(H,27,30)(H,28,29)/t18-,19+,20+/m0/s1
InChIKeyMJSFYIOYGBLTAA-XUVXKRRUSA-N
XLogP2.82
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

ethyl (2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-methyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoate
CID 162405844
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 139802000
benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate
CID 67913095
2-[(2-amino-3-phenylpropanoyl)amino]-3,3-dimethylbutanoic acid
CID 61162163
benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 70143300
benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 165166794
ethyl 2-[[2-(2-ethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 171703945
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 162672111
methyl (2S)-2-[[(2R)-3-ethyl-3-hydroxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate
CID 101357869
ethyl (2R)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butanoate
CID 11371864

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoate (CID 154721422) is ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoate is CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)(C)Cc1ccccc1)C(C)(C)C)C(C)C.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is MJSFYIOYGBLTAA-XUVXKRRUSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-9-32-23(31)18(16(2)3)27-22(30)20(24(4,5)6)28-21(29)19(26)25(7,8)15-17-13-11-10-12-14-17/h10-14,16,18-20H,9,15,26H2,1-8H3,(H,27,30)(H,28,29)/t18-,19+,20+/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoate?
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 447.62 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 154721422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).