(2R)-2-[(5,9-dimethyl-2-oxodeca-3,8-dien-3-yl)amino]-3-sulfanylpropanoic acid

C15H25NO3S — CID 91480836

IUPAC(2R)-2-[(5,9-dimethyl-2-oxodeca-3,8-dien-3-yl)amino]-3-sulfanylpropanoic acid
SMILESCC(=O)C(=CC(C)CCC=C(C)C)N[C@@H](CS)C(=O)O
InChIInChI=1S/C15H25NO3S/c1-10(2)6-5-7-11(3)8-13(12(4)17)16-14(9-20)15(18)19/h6,8,11,14,16,20H,5,7,9H2,1-4H3,(H,18,19)/t11?,14-/m0/s1
InChIKeyABFKWUYIPTVYTM-IAXJKZSUSA-N
MW299.44 g/mol
LogP2.81
Rot. Bonds9

About (2R)-2-[(5,9-dimethyl-2-oxodeca-3,8-dien-3-yl)amino]-3-sulfanylpropanoic acid

(2R)-2-[(5,9-dimethyl-2-oxodeca-3,8-dien-3-yl)amino]-3-sulfanylpropanoic acid (PubChem CID 91480836) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is (2R)-2-[(5,9-dimethyl-2-oxodeca-3,8-dien-3-yl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5,9-dimethyl-2-oxodeca-3,8-dien-3-yl)amino]-3-sulfanylpropanoic acid
PubChem CID91480836
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name(2R)-2-[(5,9-dimethyl-2-oxodeca-3,8-dien-3-yl)amino]-3-sulfanylpropanoic acid
SMILESCC(=O)C(=CC(C)CCC=C(C)C)N[C@@H](CS)C(=O)O
InChIInChI=1S/C15H25NO3S/c1-10(2)6-5-7-11(3)8-13(12(4)17)16-14(9-20)15(18)19/h6,8,11,14,16,20H,5,7,9H2,1-4H3,(H,18,19)/t11?,14-/m0/s1
InChIKeyABFKWUYIPTVYTM-IAXJKZSUSA-N
XLogP2.81
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid
CID 140823878
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
(2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid
CID 87288219
2-(6-methylhept-5-en-2-ylamino)hexanoic acid
CID 122039686
(2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid
CID 122044862
2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
CID 2459
2-(1-hydroxyethyl)-6-methylhept-5-enoic acid
CID 54182717
methyl 5,9-dimethyldeca-3,8-dienoate
CID 71334771
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
1-bromo-3,7-dimethylocta-1,6-diene
CID 154265835

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5,9-dimethyl-2-oxodeca-3,8-dien-3-yl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(5,9-dimethyl-2-oxodeca-3,8-dien-3-yl)amino]-3-sulfanylpropanoic acid (CID 91480836) is (2R)-2-[(5,9-dimethyl-2-oxodeca-3,8-dien-3-yl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(5,9-dimethyl-2-oxodeca-3,8-dien-3-yl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(5,9-dimethyl-2-oxodeca-3,8-dien-3-yl)amino]-3-sulfanylpropanoic acid is CC(=O)C(=CC(C)CCC=C(C)C)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[(5,9-dimethyl-2-oxodeca-3,8-dien-3-yl)amino]-3-sulfanylpropanoic acid?
The InChIKey is ABFKWUYIPTVYTM-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-10(2)6-5-7-11(3)8-13(12(4)17)16-14(9-20)15(18)19/h6,8,11,14,16,20H,5,7,9H2,1-4H3,(H,18,19)/t11?,14-/m0/s1.
What are the key properties of (2R)-2-[(5,9-dimethyl-2-oxodeca-3,8-dien-3-yl)amino]-3-sulfanylpropanoic acid?
(2R)-2-[(5,9-dimethyl-2-oxodeca-3,8-dien-3-yl)amino]-3-sulfanylpropanoic acid has a molecular weight of 299.44 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5,9-dimethyl-2-oxodeca-3,8-dien-3-yl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 91480836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).