[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate

C23H37N3O4 — CID 171770835

IUPAC[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C23H37N3O4/c1-14(2)19(26-23(6,7)8)21(28)24-16(5)20(27)25-18-11-9-17(10-12-18)13-30-22(29)15(3)4/h9-12,14-16,19,26H,13H2,1-8H3,(H,24,28)(H,25,27)/t16-,19-/m0/s1
InChIKeyUQIYOPPMXXQMFT-LPHOPBHVSA-N
MW419.57 g/mol
LogP3.24
Rot. Bonds9

About [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate

[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 171770835) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate
PubChem CID171770835
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Name[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C23H37N3O4/c1-14(2)19(26-23(6,7)8)21(28)24-16(5)20(27)25-18-11-9-17(10-12-18)13-30-22(29)15(3)4/h9-12,14-16,19,26H,13H2,1-8H3,(H,24,28)(H,25,27)/t16-,19-/m0/s1
InChIKeyUQIYOPPMXXQMFT-LPHOPBHVSA-N
XLogP3.24
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate with MolForge

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Related Compounds

[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 129102134
[4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen
CID 157059657
[4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 126513673
[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium
CID 148743505
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(prop-2-ynylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
CID 130361296
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 154959057
[4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 167597377
[4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
CID 167041985
tert-butyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164512763
[4-[[5-(tert-butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 148861047
[4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate
CID 142531432

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate (CID 171770835) is [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate is CC(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)(C)C)C(C)C)cc1.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate?
The InChIKey is UQIYOPPMXXQMFT-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-14(2)19(26-23(6,7)8)21(28)24-16(5)20(27)25-18-11-9-17(10-12-18)13-30-22(29)15(3)4/h9-12,14-16,19,26H,13H2,1-8H3,(H,24,28)(H,25,27)/t16-,19-/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate?
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 419.57 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 171770835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).