(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid

C19H32N8O9S — CID 71418503

IUPAC(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)O
InChIInChI=1S/C19H32N8O9S/c1-9(17(33)26-10(2)19(35)36)25-18(34)11(8-37)27-16(32)7-24-15(31)6-23-14(30)5-22-13(29)4-21-12(28)3-20/h9-11,37H,3-8,20H2,1-2H3,(H,21,28)(H,22,29)(H,23,30)(H,24,31)(H,25,34)(H,26,33)(H,27,32)(H,35,36)/t9-,10-,11-/m0/s1
InChIKeyVKKIBNIRSKANRN-DCAQKATOSA-N
MW548.58 g/mol
LogP-6.08
Rot. Bonds16

About (2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 71418503) has the molecular formula C19H32N8O9S and a molecular weight of 548.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID71418503
Molecular FormulaC19H32N8O9S
Molecular Weight548.58 g/mol
Exact Mass548.20
IUPAC Name(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)O
InChIInChI=1S/C19H32N8O9S/c1-9(17(33)26-10(2)19(35)36)25-18(34)11(8-37)27-16(32)7-24-15(31)6-23-14(30)5-22-13(29)4-21-12(28)3-20/h9-11,37H,3-8,20H2,1-2H3,(H,21,28)(H,22,29)(H,23,30)(H,24,31)(H,25,34)(H,26,33)(H,27,32)(H,35,36)/t9-,10-,11-/m0/s1
InChIKeyVKKIBNIRSKANRN-DCAQKATOSA-N
XLogP-6.08
TPSA267.02 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.58
LogP ≤ 5-6.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2R)-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 175781525
2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]propanoylamino]propanoic acid
CID 18487522
(2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 175707139
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18487703
(2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 71443016
(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 134824593
2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18220896
(4S)-4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175859111
(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 24846064
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18487868
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18487745
2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid
CID 18234174

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid (CID 71418503) is (2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is VKKIBNIRSKANRN-DCAQKATOSA-N. The full InChI is InChI=1S/C19H32N8O9S/c1-9(17(33)26-10(2)19(35)36)25-18(34)11(8-37)27-16(32)7-24-15(31)6-23-14(30)5-22-13(29)4-21-12(28)3-20/h9-11,37H,3-8,20H2,1-2H3,(H,21,28)(H,22,29)(H,23,30)(H,24,31)(H,25,34)(H,26,33)(H,27,32)(H,35,36)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 548.58 g/mol, XLogP of -6.08, 16 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 71418503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).