benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate

C21H32N2O4 — CID 175097056

IUPACbenzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate
SMILESCCC(=O)NC(CC(C)C)C(=O)NC(C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C21H32N2O4/c1-6-18(24)22-17(12-14(2)3)20(25)23-19(15(4)5)21(26)27-13-16-10-8-7-9-11-16/h7-11,14-15,17,19H,6,12-13H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyKETCFOSQASSZQG-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.81
Rot. Bonds10

About benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate

benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate (PubChem CID 175097056) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate
PubChem CID175097056
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Namebenzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate
SMILESCCC(=O)NC(CC(C)C)C(=O)NC(C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C21H32N2O4/c1-6-18(24)22-17(12-14(2)3)20(25)23-19(15(4)5)21(26)27-13-16-10-8-7-9-11-16/h7-11,14-15,17,19H,6,12-13H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyKETCFOSQASSZQG-UHFFFAOYSA-N
XLogP2.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
CID 7409355
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 139802000
benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 10816867
benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid
CID 67825117
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoate
CID 10715444
(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid
CID 10064687
benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
CID 100954365
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 54314133
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate
CID 10668248

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate?
The IUPAC name of benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate (CID 175097056) is benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate.
What is the SMILES notation for benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate?
The canonical SMILES for benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate is CCC(=O)NC(CC(C)C)C(=O)NC(C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate?
The InChIKey is KETCFOSQASSZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-6-18(24)22-17(12-14(2)3)20(25)23-19(15(4)5)21(26)27-13-16-10-8-7-9-11-16/h7-11,14-15,17,19H,6,12-13H2,1-5H3,(H,22,24)(H,23,25).
What are the key properties of benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate?
benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate has a molecular weight of 376.50 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate is sourced from PubChem (CID 175097056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).