cyclobutyl 2-[[2-[(2-formamido-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]acetate

C21H29N3O5 — CID 178083376

IUPACcyclobutyl 2-[[2-[(2-formamido-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]acetate
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)NC=O)C(=O)NCC(=O)OC1CCC1
InChIInChI=1S/C21H29N3O5/c1-14(2)19(21(28)22-12-18(26)29-16-9-6-10-16)24-20(27)17(23-13-25)11-15-7-4-3-5-8-15/h3-5,7-8,13-14,16-17,19H,6,9-12H2,1-2H3,(H,22,28)(H,23,25)(H,24,27)
InChIKeyFQEXTUZEUSFJTR-UHFFFAOYSA-N
MW403.48 g/mol
LogP0.70
Rot. Bonds11

About cyclobutyl 2-[[2-[(2-formamido-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]acetate

cyclobutyl 2-[[2-[(2-formamido-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]acetate (PubChem CID 178083376) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is cyclobutyl 2-[[2-[(2-formamido-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]acetate.

Molecular Properties

Compound Namecyclobutyl 2-[[2-[(2-formamido-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]acetate
PubChem CID178083376
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Namecyclobutyl 2-[[2-[(2-formamido-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]acetate
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)NC=O)C(=O)NCC(=O)OC1CCC1
InChIInChI=1S/C21H29N3O5/c1-14(2)19(21(28)22-12-18(26)29-16-9-6-10-16)24-20(27)17(23-13-25)11-15-7-4-3-5-8-15/h3-5,7-8,13-14,16-17,19H,6,9-12H2,1-2H3,(H,22,28)(H,23,25)(H,24,27)
InChIKeyFQEXTUZEUSFJTR-UHFFFAOYSA-N
XLogP0.70
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cyclobutyl 2-[[2-[(2-formamido-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]acetate with MolForge

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18490232
2-formamido-N-methyl-3-phenylpropanamide
CID 14245854
4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid
CID 89041039
[3-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
CID 91044412
(3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid
CID 22871589
methyl 2-formamido-3-phenylpropanoate
CID 595529
3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid
CID 171532157
2-[[2-[2-[[4-[[1-[[2-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 75227937
cyclobutyl (4S)-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 177124623
(2S)-2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 101112207
cyclohexyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 155077226
[1-[(1-hydrazinyl-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 122529674

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-[[2-[(2-formamido-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]acetate?
The IUPAC name of cyclobutyl 2-[[2-[(2-formamido-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]acetate (CID 178083376) is cyclobutyl 2-[[2-[(2-formamido-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]acetate.
What is the SMILES notation for cyclobutyl 2-[[2-[(2-formamido-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]acetate?
The canonical SMILES for cyclobutyl 2-[[2-[(2-formamido-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]acetate is CC(C)C(NC(=O)C(Cc1ccccc1)NC=O)C(=O)NCC(=O)OC1CCC1.
What is the InChIKey of cyclobutyl 2-[[2-[(2-formamido-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]acetate?
The InChIKey is FQEXTUZEUSFJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-14(2)19(21(28)22-12-18(26)29-16-9-6-10-16)24-20(27)17(23-13-25)11-15-7-4-3-5-8-15/h3-5,7-8,13-14,16-17,19H,6,9-12H2,1-2H3,(H,22,28)(H,23,25)(H,24,27).
What are the key properties of cyclobutyl 2-[[2-[(2-formamido-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]acetate?
cyclobutyl 2-[[2-[(2-formamido-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]acetate has a molecular weight of 403.48 g/mol, XLogP of 0.70, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-[[2-[(2-formamido-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]acetate is sourced from PubChem (CID 178083376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).