methyl (2S)-2-[[(2S)-2-(N-[(2S)-2-amino-3-methylbutyl]anilino)propanoyl]amino]-4-methylsulfanylbutanoate

C20H33N3O3S — CID 67609854

IUPACmethyl (2S)-2-[[(2S)-2-(N-[(2S)-2-amino-3-methylbutyl]anilino)propanoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@H](C)N(C[C@@H](N)C(C)C)c1ccccc1
InChIInChI=1S/C20H33N3O3S/c1-14(2)17(21)13-23(16-9-7-6-8-10-16)15(3)19(24)22-18(11-12-27-5)20(25)26-4/h6-10,14-15,17-18H,11-13,21H2,1-5H3,(H,22,24)/t15-,17+,18-/m0/s1
InChIKeyAPPXKYGEOIBQOF-JQHSSLGASA-N
MW395.57 g/mol
LogP2.28
Rot. Bonds11

About methyl (2S)-2-[[(2S)-2-(N-[(2S)-2-amino-3-methylbutyl]anilino)propanoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[(2S)-2-(N-[(2S)-2-amino-3-methylbutyl]anilino)propanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 67609854) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-(N-[(2S)-2-amino-3-methylbutyl]anilino)propanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-(N-[(2S)-2-amino-3-methylbutyl]anilino)propanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID67609854
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC Namemethyl (2S)-2-[[(2S)-2-(N-[(2S)-2-amino-3-methylbutyl]anilino)propanoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@H](C)N(C[C@@H](N)C(C)C)c1ccccc1
InChIInChI=1S/C20H33N3O3S/c1-14(2)17(21)13-23(16-9-7-6-8-10-16)15(3)19(24)22-18(11-12-27-5)20(25)26-4/h6-10,14-15,17-18H,11-13,21H2,1-5H3,(H,22,24)/t15-,17+,18-/m0/s1
InChIKeyAPPXKYGEOIBQOF-JQHSSLGASA-N
XLogP2.28
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2S)-2-(N-[(2S)-2-amino-3-methylbutyl]anilino)propanoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl 2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoate
CID 73401856
methyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate
CID 19031511
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate
CID 15575143
methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2013447
methyl 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 3767651
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid
CID 43091787
methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate
CID 23278823
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylsulfanylbutanoate
CID 10337936

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-(N-[(2S)-2-amino-3-methylbutyl]anilino)propanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-(N-[(2S)-2-amino-3-methylbutyl]anilino)propanoyl]amino]-4-methylsulfanylbutanoate (CID 67609854) is methyl (2S)-2-[[(2S)-2-(N-[(2S)-2-amino-3-methylbutyl]anilino)propanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-(N-[(2S)-2-amino-3-methylbutyl]anilino)propanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-(N-[(2S)-2-amino-3-methylbutyl]anilino)propanoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)[C@H](C)N(C[C@@H](N)C(C)C)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-(N-[(2S)-2-amino-3-methylbutyl]anilino)propanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is APPXKYGEOIBQOF-JQHSSLGASA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-14(2)17(21)13-23(16-9-7-6-8-10-16)15(3)19(24)22-18(11-12-27-5)20(25)26-4/h6-10,14-15,17-18H,11-13,21H2,1-5H3,(H,22,24)/t15-,17+,18-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-(N-[(2S)-2-amino-3-methylbutyl]anilino)propanoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[(2S)-2-(N-[(2S)-2-amino-3-methylbutyl]anilino)propanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 395.57 g/mol, XLogP of 2.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-(N-[(2S)-2-amino-3-methylbutyl]anilino)propanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 67609854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).