(2R)-2-[4-(2-aminoethyl)heptanoylamino]-4-methylsulfanylbutanoic acid

C14H28N2O3S — CID 104909275

IUPAC(2R)-2-[4-(2-aminoethyl)heptanoylamino]-4-methylsulfanylbutanoic acid
SMILESCCCC(CCN)CCC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C14H28N2O3S/c1-3-4-11(7-9-15)5-6-13(17)16-12(14(18)19)8-10-20-2/h11-12H,3-10,15H2,1-2H3,(H,16,17)(H,18,19)/t11?,12-/m1/s1
InChIKeyMDKPUFXEJGSODN-PIJUOVFKSA-N
MW304.46 g/mol
LogP1.85
Rot. Bonds12

About (2R)-2-[4-(2-aminoethyl)heptanoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[4-(2-aminoethyl)heptanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104909275) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is (2R)-2-[4-(2-aminoethyl)heptanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(2-aminoethyl)heptanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104909275
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Name(2R)-2-[4-(2-aminoethyl)heptanoylamino]-4-methylsulfanylbutanoic acid
SMILESCCCC(CCN)CCC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C14H28N2O3S/c1-3-4-11(7-9-15)5-6-13(17)16-12(14(18)19)8-10-20-2/h11-12H,3-10,15H2,1-2H3,(H,16,17)(H,18,19)/t11?,12-/m1/s1
InChIKeyMDKPUFXEJGSODN-PIJUOVFKSA-N
XLogP1.85
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43631087
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
CID 130455614
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
(2S)-4-methylsulfanyl-2-(3-propoxypropanoylamino)butanoic acid
CID 62715100
CID 170846631
CID 170846631
(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152551
(2R)-2-[3-(aminomethyl)pentanoylamino]-4-methylsulfanylbutanoic acid
CID 104909167
(2R)-2-(4-aminobutanoylamino)pentanoic acid
CID 103869889
(2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910188
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 104906487

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-aminoethyl)heptanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[4-(2-aminoethyl)heptanoylamino]-4-methylsulfanylbutanoic acid (CID 104909275) is (2R)-2-[4-(2-aminoethyl)heptanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[4-(2-aminoethyl)heptanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[4-(2-aminoethyl)heptanoylamino]-4-methylsulfanylbutanoic acid is CCCC(CCN)CCC(=O)N[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-2-[4-(2-aminoethyl)heptanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is MDKPUFXEJGSODN-PIJUOVFKSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-3-4-11(7-9-15)5-6-13(17)16-12(14(18)19)8-10-20-2/h11-12H,3-10,15H2,1-2H3,(H,16,17)(H,18,19)/t11?,12-/m1/s1.
What are the key properties of (2R)-2-[4-(2-aminoethyl)heptanoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[4-(2-aminoethyl)heptanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 304.46 g/mol, XLogP of 1.85, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-aminoethyl)heptanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104909275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).