(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid

C12H22N2O5S — CID 107841137

IUPAC(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
SMILESCSCCCCNC(=O)N[C@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-20-8-3-2-7-13-12(19)14-9(11(17)18)5-4-6-10(15)16/h9H,2-8H2,1H3,(H,15,16)(H,17,18)(H2,13,14,19)/t9-/m1/s1
InChIKeyZXXOEIJNGCMACV-SECBINFHSA-N
MW306.38 g/mol
LogP1.14
Rot. Bonds11

About (2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid

(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid (PubChem CID 107841137) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is (2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
PubChem CID107841137
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
SMILESCSCCCCNC(=O)N[C@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-20-8-3-2-7-13-12(19)14-9(11(17)18)5-4-6-10(15)16/h9H,2-8H2,1H3,(H,15,16)(H,17,18)(H2,13,14,19)/t9-/m1/s1
InChIKeyZXXOEIJNGCMACV-SECBINFHSA-N
XLogP1.14
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid
CID 63958361
(2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid
CID 114126333
(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 107567041
7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid
CID 113477968
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
(2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid
CID 106222858
4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521482
(2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid
CID 106431171
tetrakis(carbon dioxide);bis((2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid);bis((2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid)
CID 158723521
4-amino-2-(3-methylsulfanylpropylcarbamoylamino)-4-oxobutanoic acid
CID 63957721
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid
CID 107838733

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid?
The IUPAC name of (2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid (CID 107841137) is (2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid.
What is the SMILES notation for (2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid?
The canonical SMILES for (2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid is CSCCCCNC(=O)N[C@H](CCCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid?
The InChIKey is ZXXOEIJNGCMACV-SECBINFHSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-20-8-3-2-7-13-12(19)14-9(11(17)18)5-4-6-10(15)16/h9H,2-8H2,1H3,(H,15,16)(H,17,18)(H2,13,14,19)/t9-/m1/s1.
What are the key properties of (2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid?
(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid has a molecular weight of 306.38 g/mol, XLogP of 1.14, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid is sourced from PubChem (CID 107841137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).