(2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid

C12H18N2O5S — CID 106431171

IUPAC(2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid
SMILESC#CCSCCNC(=O)N[C@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-2-7-20-8-6-13-12(19)14-9(11(17)18)4-3-5-10(15)16/h1,9H,3-8H2,(H,15,16)(H,17,18)(H2,13,14,19)/t9-/m1/s1
InChIKeyKKWLCJXZMOJBLO-SECBINFHSA-N
MW302.35 g/mol
LogP0.36
Rot. Bonds10

About (2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid

(2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid (PubChem CID 106431171) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is (2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid
PubChem CID106431171
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name(2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid
SMILESC#CCSCCNC(=O)N[C@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-2-7-20-8-6-13-12(19)14-9(11(17)18)4-3-5-10(15)16/h1,9H,3-8H2,(H,15,16)(H,17,18)(H2,13,14,19)/t9-/m1/s1
InChIKeyKKWLCJXZMOJBLO-SECBINFHSA-N
XLogP0.36
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid
CID 106430987
(2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid
CID 106222858
2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid
CID 106431110
3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431055
3-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431182
(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
CID 107841137
2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid
CID 106431238
(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid
CID 107838733
(2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid
CID 107840303
(2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide
CID 157420455
2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid
CID 63958361
3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
CID 106428536

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid?
The IUPAC name of (2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid (CID 106431171) is (2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid.
What is the SMILES notation for (2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid?
The canonical SMILES for (2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid is C#CCSCCNC(=O)N[C@H](CCCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid?
The InChIKey is KKWLCJXZMOJBLO-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-2-7-20-8-6-13-12(19)14-9(11(17)18)4-3-5-10(15)16/h1,9H,3-8H2,(H,15,16)(H,17,18)(H2,13,14,19)/t9-/m1/s1.
What are the key properties of (2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid?
(2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid has a molecular weight of 302.35 g/mol, XLogP of 0.36, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid is sourced from PubChem (CID 106431171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).