2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfanylpropan-2-yl]carbamoylamino]propanoic acid

C12H22N4O6S — CID 166725922

IUPAC2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfanylpropan-2-yl]carbamoylamino]propanoic acid
SMILESCC(C)SCC(NC(=O)NCC(N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C12H22N4O6S/c1-6(2)23-5-8(10(19)14-4-9(17)18)16-12(22)15-3-7(13)11(20)21/h6-8H,3-5,13H2,1-2H3,(H,14,19)(H,17,18)(H,20,21)(H2,15,16,22)
InChIKeyRPGHFURNVAWYBP-UHFFFAOYSA-N
MW350.40 g/mol
LogP-1.59
Rot. Bonds10

About 2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfanylpropan-2-yl]carbamoylamino]propanoic acid

2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfanylpropan-2-yl]carbamoylamino]propanoic acid (PubChem CID 166725922) has the molecular formula C12H22N4O6S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfanylpropan-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfanylpropan-2-yl]carbamoylamino]propanoic acid
PubChem CID166725922
Molecular FormulaC12H22N4O6S
Molecular Weight350.40 g/mol
Exact Mass350.13
IUPAC Name2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfanylpropan-2-yl]carbamoylamino]propanoic acid
SMILESCC(C)SCC(NC(=O)NCC(N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C12H22N4O6S/c1-6(2)23-5-8(10(19)14-4-9(17)18)16-12(22)15-3-7(13)11(20)21/h6-8H,3-5,13H2,1-2H3,(H,14,19)(H,17,18)(H,20,21)(H2,15,16,22)
InChIKeyRPGHFURNVAWYBP-UHFFFAOYSA-N
XLogP-1.59
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.40
LogP ≤ 5-1.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfanylpropan-2-yl]carbamoylamino]propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid
CID 10817562
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 71749314
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18755504
S-(alpha,beta-dicarboxyethyl)glutathione calcium
CID 86746843
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235
(2S)-2-amino-5-[[(2R)-3-(1-amino-3-hydroxy-1-oxopropan-2-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 165363341
bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 16684477
(2R)-2-amino-5-[[(2S)-3-[[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131700593
bis[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 73254850
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10005327
(2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(2S)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 89187150
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-hydroxypropylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 71749307

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfanylpropan-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfanylpropan-2-yl]carbamoylamino]propanoic acid (CID 166725922) is 2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfanylpropan-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfanylpropan-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfanylpropan-2-yl]carbamoylamino]propanoic acid is CC(C)SCC(NC(=O)NCC(N)C(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfanylpropan-2-yl]carbamoylamino]propanoic acid?
The InChIKey is RPGHFURNVAWYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O6S/c1-6(2)23-5-8(10(19)14-4-9(17)18)16-12(22)15-3-7(13)11(20)21/h6-8H,3-5,13H2,1-2H3,(H,14,19)(H,17,18)(H,20,21)(H2,15,16,22).
What are the key properties of 2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfanylpropan-2-yl]carbamoylamino]propanoic acid?
2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfanylpropan-2-yl]carbamoylamino]propanoic acid has a molecular weight of 350.40 g/mol, XLogP of -1.59, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfanylpropan-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 166725922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).