(2R)-2-[3-(aminomethyl)pentanoylamino]-4-methylsulfanylbutanoic acid

C11H22N2O3S — CID 104909167

IUPAC(2R)-2-[3-(aminomethyl)pentanoylamino]-4-methylsulfanylbutanoic acid
SMILESCCC(CN)CC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-3-8(7-12)6-10(14)13-9(11(15)16)4-5-17-2/h8-9H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)/t8?,9-/m1/s1
InChIKeyMZFAEHBWMSIQCQ-YGPZHTELSA-N
MW262.37 g/mol
LogP0.68
Rot. Bonds9

About (2R)-2-[3-(aminomethyl)pentanoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[3-(aminomethyl)pentanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104909167) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is (2R)-2-[3-(aminomethyl)pentanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(aminomethyl)pentanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104909167
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name(2R)-2-[3-(aminomethyl)pentanoylamino]-4-methylsulfanylbutanoic acid
SMILESCCC(CN)CC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-3-8(7-12)6-10(14)13-9(11(15)16)4-5-17-2/h8-9H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)/t8?,9-/m1/s1
InChIKeyMZFAEHBWMSIQCQ-YGPZHTELSA-N
XLogP0.68
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-amino-3-methoxybutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 103155376
(2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid
CID 81087218
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2R)-2-[4-(2-aminoethyl)heptanoylamino]-4-methylsulfanylbutanoic acid
CID 104909275
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
CID 131851039
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
CID 130455614
(2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 64677575
(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152551
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(aminomethyl)pentanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[3-(aminomethyl)pentanoylamino]-4-methylsulfanylbutanoic acid (CID 104909167) is (2R)-2-[3-(aminomethyl)pentanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[3-(aminomethyl)pentanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[3-(aminomethyl)pentanoylamino]-4-methylsulfanylbutanoic acid is CCC(CN)CC(=O)N[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-2-[3-(aminomethyl)pentanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is MZFAEHBWMSIQCQ-YGPZHTELSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-3-8(7-12)6-10(14)13-9(11(15)16)4-5-17-2/h8-9H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)/t8?,9-/m1/s1.
What are the key properties of (2R)-2-[3-(aminomethyl)pentanoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[3-(aminomethyl)pentanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 262.37 g/mol, XLogP of 0.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(aminomethyl)pentanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104909167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).