(2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid

C11H22N2O3 — CID 61173844

IUPAC(2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid
SMILESCCCCC(N)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O3/c1-4-5-6-8(12)10(14)13-9(7(2)3)11(15)16/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8?,9-/m0/s1
InChIKeyWLQZKQPOJOCUPU-GKAPJAKFSA-N
MW230.31 g/mol
LogP0.73
Rot. Bonds7

About (2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid

(2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid (PubChem CID 61173844) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is (2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid
PubChem CID61173844
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name(2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid
SMILESCCCCC(N)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O3/c1-4-5-6-8(12)10(14)13-9(7(2)3)11(15)16/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8?,9-/m0/s1
InChIKeyWLQZKQPOJOCUPU-GKAPJAKFSA-N
XLogP0.73
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid
CID 107144699
(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-methylpentanoic acid
CID 107144854
(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
CID 54521285
(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
CID 86308211
2-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide;molecular hydrogen
CID 154643081
(2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid
CID 118409733
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride
CID 140776126
(2S)-2-(2-aminohexanoylamino)propanoic acid
CID 51063258
(2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid
CID 10588397
2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid
CID 61161199
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 57329387
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 145453997

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid (CID 61173844) is (2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid is CCCCC(N)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid?
The InChIKey is WLQZKQPOJOCUPU-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-4-5-6-8(12)10(14)13-9(7(2)3)11(15)16/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid?
(2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid has a molecular weight of 230.31 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 61173844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).