2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

C15H22N4O11S — CID 18248164

IUPAC2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESNC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C15H22N4O11S/c16-5(1-9(20)21)12(26)19-8(4-31)14(28)17-6(2-10(22)23)13(27)18-7(15(29)30)3-11(24)25/h5-8,31H,1-4,16H2,(H,17,28)(H,18,27)(H,19,26)(H,20,21)(H,22,23)(H,24,25)(H,29,30)
InChIKeyMVITXKRBJUZYFW-UHFFFAOYSA-N
MW466.43 g/mol
LogP-3.79
Rot. Bonds14

About 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (PubChem CID 18248164) has the molecular formula C15H22N4O11S and a molecular weight of 466.43 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
PubChem CID18248164
Molecular FormulaC15H22N4O11S
Molecular Weight466.43 g/mol
Exact Mass466.10
IUPAC Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESNC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C15H22N4O11S/c16-5(1-9(20)21)12(26)19-8(4-31)14(28)17-6(2-10(22)23)13(27)18-7(15(29)30)3-11(24)25/h5-8,31H,1-4,16H2,(H,17,28)(H,18,27)(H,19,26)(H,20,21)(H,22,23)(H,24,25)(H,29,30)
InChIKeyMVITXKRBJUZYFW-UHFFFAOYSA-N
XLogP-3.79
TPSA262.52 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.43
LogP ≤ 5-3.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175785788
2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 22653358
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 145454690
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 18247787
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248183
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
CID 18219807
(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
CID 87433801
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18248172
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248415
(3S)-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[(2S)-2,3-diaminopropanoyl]amino]-4-oxobutanoic acid
CID 130294550
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 25002196
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 52950605

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (CID 18248164) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The InChIKey is MVITXKRBJUZYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O11S/c16-5(1-9(20)21)12(26)19-8(4-31)14(28)17-6(2-10(22)23)13(27)18-7(15(29)30)3-11(24)25/h5-8,31H,1-4,16H2,(H,17,28)(H,18,27)(H,19,26)(H,20,21)(H,22,23)(H,24,25)(H,29,30).
What are the key properties of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid has a molecular weight of 466.43 g/mol, XLogP of -3.79, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18248164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).