[4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate

C19H29N3O4 — CID 126513673

IUPAC[4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
SMILESCCN[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(C)=O)cc1)C(C)C
InChIInChI=1S/C19H29N3O4/c1-6-20-17(12(2)3)19(25)21-13(4)18(24)22-16-9-7-15(8-10-16)11-26-14(5)23/h7-10,12-13,17,20H,6,11H2,1-5H3,(H,21,25)(H,22,24)/t13-,17-/m0/s1
InChIKeyVAPZLKPHZOKULA-GUYCJALGSA-N
MW363.46 g/mol
LogP1.83
Rot. Bonds9

About [4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate

[4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate (PubChem CID 126513673) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
PubChem CID126513673
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name[4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
SMILESCCN[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(C)=O)cc1)C(C)C
InChIInChI=1S/C19H29N3O4/c1-6-20-17(12(2)3)19(25)21-13(4)18(24)22-16-9-7-15(8-10-16)11-26-14(5)23/h7-10,12-13,17,20H,6,11H2,1-5H3,(H,21,25)(H,22,24)/t13-,17-/m0/s1
InChIKeyVAPZLKPHZOKULA-GUYCJALGSA-N
XLogP1.83
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate with MolForge

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Related Compounds

[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 154959057
[4-[[(2R)-2-[[2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 164924620
[4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate
CID 178169223
[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium
CID 148743505
[4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane
CID 176999444
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171770835
[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)-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl methylsulfanylformate
CID 170203087
[4-[[(2R)-2-[[(2S)-2-[2-[2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 167268943
5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
CID 131981669
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314
[4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
CID 167041985

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate (CID 126513673) is [4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate is CCN[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(C)=O)cc1)C(C)C.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate?
The InChIKey is VAPZLKPHZOKULA-GUYCJALGSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-6-20-17(12(2)3)19(25)21-13(4)18(24)22-16-9-7-15(8-10-16)11-26-14(5)23/h7-10,12-13,17,20H,6,11H2,1-5H3,(H,21,25)(H,22,24)/t13-,17-/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate?
[4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate has a molecular weight of 363.46 g/mol, XLogP of 1.83, 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-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 126513673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).