(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid

C10H16N2O7S — CID 59768729

IUPAC(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
SMILES[11CH3]SC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O7S/c1-20-4-6(9(17)18)12-10(19)11-5(8(15)16)2-3-7(13)14/h5-6H,2-4H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H2,11,12,19)/t5-,6-/m0/s1/i1-1
InChIKeyAUSWZMPQDDVDBG-WNXVLKGOSA-N
MW307.31 g/mol
LogP-0.58
Rot. Bonds9

About (2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid (PubChem CID 59768729) has the molecular formula C10H16N2O7S and a molecular weight of 307.31 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
PubChem CID59768729
Molecular FormulaC10H16N2O7S
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
SMILES[11CH3]SC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O7S/c1-20-4-6(9(17)18)12-10(19)11-5(8(15)16)2-3-7(13)14/h5-6H,2-4H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H2,11,12,19)/t5-,6-/m0/s1/i1-1
InChIKeyAUSWZMPQDDVDBG-WNXVLKGOSA-N
XLogP-0.58
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-0.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid
CID 113495071
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
CID 88542905
2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid
CID 63958361
(2R)-2-acetamidopentanedioic acid
CID 161394708
2-(hexan-3-ylcarbamoylamino)pentanedioic acid
CID 62119711
(2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid
CID 134458676
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
(2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 61471190
2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane
CID 144741623
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]pentanedioic acid
CID 82950117

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid (CID 59768729) is (2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid is [11CH3]SC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid?
The InChIKey is AUSWZMPQDDVDBG-WNXVLKGOSA-N. The full InChI is InChI=1S/C10H16N2O7S/c1-20-4-6(9(17)18)12-10(19)11-5(8(15)16)2-3-7(13)14/h5-6H,2-4H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H2,11,12,19)/t5-,6-/m0/s1/i1-1.
What are the key properties of (2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid has a molecular weight of 307.31 g/mol, XLogP of -0.58, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 59768729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).