(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid

C16H26N4O9S — CID 46234745

IUPAC(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C16H26N4O9S/c1-30-5-4-8(17)14(26)20-9(2-3-12(22)23)15(27)18-7-11(21)19-10(16(28)29)6-13(24)25/h8-10H,2-7,17H2,1H3,(H,18,27)(H,19,21)(H,20,26)(H,22,23)(H,24,25)(H,28,29)/t8-,9-,10-/m0/s1
InChIKeyGQULYJCPEVVTSV-GUBZILKMSA-N
MW450.47 g/mol
LogP-2.42
Rot. Bonds15

About (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 46234745) has the molecular formula C16H26N4O9S and a molecular weight of 450.47 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
PubChem CID46234745
Molecular FormulaC16H26N4O9S
Molecular Weight450.47 g/mol
Exact Mass450.14
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C16H26N4O9S/c1-30-5-4-8(17)14(26)20-9(2-3-12(22)23)15(27)18-7-11(21)19-10(16(28)29)6-13(24)25/h8-10H,2-7,17H2,1H3,(H,18,27)(H,19,21)(H,20,26)(H,22,23)(H,24,25)(H,28,29)/t8-,9-,10-/m0/s1
InChIKeyGQULYJCPEVVTSV-GUBZILKMSA-N
XLogP-2.42
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.47
LogP ≤ 5-2.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18311584
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18312382
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18312388
(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 44814949
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 19998422
(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 10215296
4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18256633
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 19998465
(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 10147452
4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697524
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18310343
2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid
CID 18304437

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid (CID 46234745) is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid is CSCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid?
The InChIKey is GQULYJCPEVVTSV-GUBZILKMSA-N. The full InChI is InChI=1S/C16H26N4O9S/c1-30-5-4-8(17)14(26)20-9(2-3-12(22)23)15(27)18-7-11(21)19-10(16(28)29)6-13(24)25/h8-10H,2-7,17H2,1H3,(H,18,27)(H,19,21)(H,20,26)(H,22,23)(H,24,25)(H,28,29)/t8-,9-,10-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid?
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 450.47 g/mol, XLogP of -2.42, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 46234745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).