3-methylbut-2-enyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate

C22H33N3O4 — CID 15383623

IUPAC3-methylbut-2-enyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
SMILESCC(C)=CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
InChIInChI=1S/C22H33N3O4/c1-14(2)11-12-29-22(28)18(13-17-9-7-6-8-10-17)24-21(27)19(15(3)4)25-20(26)16(5)23/h6-11,15-16,18-19H,12-13,23H2,1-5H3,(H,24,27)(H,25,26)/t16-,18-,19-/m0/s1
InChIKeyHFRQXTHKKJRNOH-WDSOQIARSA-N
MW403.52 g/mol
LogP1.71
Rot. Bonds10

About 3-methylbut-2-enyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate

3-methylbut-2-enyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate (PubChem CID 15383623) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 3-methylbut-2-enyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name3-methylbut-2-enyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
PubChem CID15383623
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name3-methylbut-2-enyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
SMILESCC(C)=CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
InChIInChI=1S/C22H33N3O4/c1-14(2)11-12-29-22(28)18(13-17-9-7-6-8-10-17)24-21(27)19(15(3)4)25-20(26)16(5)23/h6-11,15-16,18-19H,12-13,23H2,1-5H3,(H,24,27)(H,25,26)/t16-,18-,19-/m0/s1
InChIKeyHFRQXTHKKJRNOH-WDSOQIARSA-N
XLogP1.71
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide
CID 11739138
2-[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18240137
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 139658611
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18237731
2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanamide
CID 119306654
3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 11484013
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18224165
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18238003
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 132534792

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?
The IUPAC name of 3-methylbut-2-enyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate (CID 15383623) is 3-methylbut-2-enyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for 3-methylbut-2-enyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for 3-methylbut-2-enyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate is CC(C)=CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C.
What is the InChIKey of 3-methylbut-2-enyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?
The InChIKey is HFRQXTHKKJRNOH-WDSOQIARSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-14(2)11-12-29-22(28)18(13-17-9-7-6-8-10-17)24-21(27)19(15(3)4)25-20(26)16(5)23/h6-11,15-16,18-19H,12-13,23H2,1-5H3,(H,24,27)(H,25,26)/t16-,18-,19-/m0/s1.
What are the key properties of 3-methylbut-2-enyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?
3-methylbut-2-enyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate has a molecular weight of 403.52 g/mol, XLogP of 1.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 15383623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).