methyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen

C17H38N4O6S — CID 171838361

IUPACmethyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen
SMILESCOC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)C(C)C.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H30N4O6S.4H2/c1-10(2)15(24)21-12(6-7-28-5)17(26)20-11(3)16(25)19-8-13(22)18-9-14(23)27-4;;;;/h10-12H,6-9H2,1-5H3,(H,18,22)(H,19,25)(H,20,26)(H,21,24);4*1H/t11-,12-;;;;/m0..../s1
InChIKeySHAFGZGMEZQTTL-RDKDOERDSA-N
MW426.58 g/mol
LogP-0.23
Rot. Bonds12

About methyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen

methyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen (PubChem CID 171838361) has the molecular formula C17H38N4O6S and a molecular weight of 426.58 g/mol. Its IUPAC name is methyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen
PubChem CID171838361
Molecular FormulaC17H38N4O6S
Molecular Weight426.58 g/mol
Exact Mass426.25
IUPAC Namemethyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen
SMILESCOC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)C(C)C.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H30N4O6S.4H2/c1-10(2)15(24)21-12(6-7-28-5)17(26)20-11(3)16(25)19-8-13(22)18-9-14(23)27-4;;;;/h10-12H,6-9H2,1-5H3,(H,18,22)(H,19,25)(H,20,26)(H,21,24);4*1H/t11-,12-;;;;/m0..../s1
InChIKeySHAFGZGMEZQTTL-RDKDOERDSA-N
XLogP-0.23
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen with MolForge

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Related Compounds

ethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate
CID 166117812
methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen
CID 170583956
methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate
CID 170583957
2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 157048749
N-[2-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanyl-2-[[2-(propanoylamino)acetyl]amino]butanamide
CID 176574746
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18500755
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
CID 18237478
2-[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]acetic acid
CID 18307057
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 25125779
methyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate
CID 607811
methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate
CID 54222962
2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid
CID 18237338

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen?
The IUPAC name of methyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen (CID 171838361) is methyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen.
What is the SMILES notation for methyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen?
The canonical SMILES for methyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen is COC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)C(C)C.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of methyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen?
The InChIKey is SHAFGZGMEZQTTL-RDKDOERDSA-N. The full InChI is InChI=1S/C17H30N4O6S.4H2/c1-10(2)15(24)21-12(6-7-28-5)17(26)20-11(3)16(25)19-8-13(22)18-9-14(23)27-4;;;;/h10-12H,6-9H2,1-5H3,(H,18,22)(H,19,25)(H,20,26)(H,21,24);4*1H/t11-,12-;;;;/m0..../s1.
What are the key properties of methyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen?
methyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen has a molecular weight of 426.58 g/mol, XLogP of -0.23, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen is sourced from PubChem (CID 171838361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).