methyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate

C21H35N3O3S — CID 19031511

IUPACmethyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCCC(C)C(N)CN(CC(=O)NC(CCSC)C(=O)OC)Cc1ccccc1
InChIInChI=1S/C21H35N3O3S/c1-5-16(2)18(22)14-24(13-17-9-7-6-8-10-17)15-20(25)23-19(11-12-28-4)21(26)27-3/h6-10,16,18-19H,5,11-15,22H2,1-4H3,(H,23,25)
InChIKeyYCDVBDVLUPSRDM-UHFFFAOYSA-N
MW409.60 g/mol
LogP2.27
Rot. Bonds13

About methyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 19031511) has the molecular formula C21H35N3O3S and a molecular weight of 409.60 g/mol. Its IUPAC name is methyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate
PubChem CID19031511
Molecular FormulaC21H35N3O3S
Molecular Weight409.60 g/mol
Exact Mass409.24
IUPAC Namemethyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCCC(C)C(N)CN(CC(=O)NC(CCSC)C(=O)OC)Cc1ccccc1
InChIInChI=1S/C21H35N3O3S/c1-5-16(2)18(22)14-24(13-17-9-7-6-8-10-17)15-20(25)23-19(11-12-28-4)21(26)27-3/h6-10,16,18-19H,5,11-15,22H2,1-4H3,(H,23,25)
InChIKeyYCDVBDVLUPSRDM-UHFFFAOYSA-N
XLogP2.27
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 54558015
(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 56664851
methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate
CID 22876009
methyl (2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 10840371
methyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 67553191
(2S)-2-[[2-[[(2S,4R)-4-amino-5-benzylsulfanyl-2-[(2S)-butan-2-yl]-3-oxopentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 139772570
methyl (2S)-2-[[(2S)-2-(N-[(2S)-2-amino-3-methylbutyl]anilino)propanoyl]amino]-4-methylsulfanylbutanoate
CID 67609854
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 54277849
methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(3-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 67705278
2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 67554206
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 6992492

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate (CID 19031511) is methyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate is CCC(C)C(N)CN(CC(=O)NC(CCSC)C(=O)OC)Cc1ccccc1.
What is the InChIKey of methyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is YCDVBDVLUPSRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3S/c1-5-16(2)18(22)14-24(13-17-9-7-6-8-10-17)15-20(25)23-19(11-12-28-4)21(26)27-3/h6-10,16,18-19H,5,11-15,22H2,1-4H3,(H,23,25).
What are the key properties of methyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 409.60 g/mol, XLogP of 2.27, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 19031511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).