(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid

C17H31N5O9S — CID 25262445

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C17H31N5O9S/c1-8(19-16(29)11(6-24)21-14(27)9(18)5-23)13(26)20-10(3-4-32-2)15(28)22-12(7-25)17(30)31/h8-12,23-25H,3-7,18H2,1-2H3,(H,19,29)(H,20,26)(H,21,27)(H,22,28)(H,30,31)/t8-,9-,10-,11-,12-/m0/s1
InChIKeyWRIDLBFCOAQGIE-HTFCKZLJSA-N
MW481.53 g/mol
LogP-4.91
Rot. Bonds15

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 25262445) has the molecular formula C17H31N5O9S and a molecular weight of 481.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
PubChem CID25262445
Molecular FormulaC17H31N5O9S
Molecular Weight481.53 g/mol
Exact Mass481.18
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C17H31N5O9S/c1-8(19-16(29)11(6-24)21-14(27)9(18)5-23)13(26)20-10(3-4-32-2)15(28)22-12(7-25)17(30)31/h8-12,23-25H,3-7,18H2,1-2H3,(H,19,29)(H,20,26)(H,21,27)(H,22,28)(H,30,31)/t8-,9-,10-,11-,12-/m0/s1
InChIKeyWRIDLBFCOAQGIE-HTFCKZLJSA-N
XLogP-4.91
TPSA240.41 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 5-4.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18224029
2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 19999530
2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoic acid
CID 5070257
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18310543
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18742297
2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18310375
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18742237
2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 19999522
2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
CID 18489474
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18260726
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18750202
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid (CID 25262445) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid is CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is WRIDLBFCOAQGIE-HTFCKZLJSA-N. The full InChI is InChI=1S/C17H31N5O9S/c1-8(19-16(29)11(6-24)21-14(27)9(18)5-23)13(26)20-10(3-4-32-2)15(28)22-12(7-25)17(30)31/h8-12,23-25H,3-7,18H2,1-2H3,(H,19,29)(H,20,26)(H,21,27)(H,22,28)(H,30,31)/t8-,9-,10-,11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 481.53 g/mol, XLogP of -4.91, 15 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 25262445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).