(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid

C12H24N2O3S2 — CID 104910637

IUPAC(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCCSCCC(C)NC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C12H24N2O3S2/c1-4-19-8-5-9(2)13-12(17)14-10(11(15)16)6-7-18-3/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)/t9?,10-/m1/s1
InChIKeyHTHYFWWINMJTRR-QVDQXJPCSA-N
MW308.47 g/mol
LogP2.02
Rot. Bonds10

About (2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid

(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 104910637) has the molecular formula C12H24N2O3S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is (2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
PubChem CID104910637
Molecular FormulaC12H24N2O3S2
Molecular Weight308.47 g/mol
Exact Mass308.12
IUPAC Name(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCCSCCC(C)NC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C12H24N2O3S2/c1-4-19-8-5-9(2)13-12(17)14-10(11(15)16)6-7-18-3/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)/t9?,10-/m1/s1
InChIKeyHTHYFWWINMJTRR-QVDQXJPCSA-N
XLogP2.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-methylsulfanylbutan-2-ylcarbamoylamino)butanoic acid
CID 104864315
(2R)-5-amino-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 107831147
2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61198592
(2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 153320606
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61479056
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725
4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid
CID 87754677
4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid
CID 63010780
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 54960068
2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 65042509

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid (CID 104910637) is (2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid is CCSCCC(C)NC(=O)N[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is HTHYFWWINMJTRR-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H24N2O3S2/c1-4-19-8-5-9(2)13-12(17)14-10(11(15)16)6-7-18-3/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)/t9?,10-/m1/s1.
What are the key properties of (2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 308.47 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).