methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate

C12H24N2O3 — CID 43707609

IUPACmethyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CCCCCN)C(C)C
InChIInChI=1S/C12H24N2O3/c1-9(2)11(12(16)17-3)14-10(15)7-5-4-6-8-13/h9,11H,4-8,13H2,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyAECFCORVJHOYGN-NSHDSACASA-N
MW244.33 g/mol
LogP0.82
Rot. Bonds8

About methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate

methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate (PubChem CID 43707609) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate
PubChem CID43707609
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CCCCCN)C(C)C
InChIInChI=1S/C12H24N2O3/c1-9(2)11(12(16)17-3)14-10(15)7-5-4-6-8-13/h9,11H,4-8,13H2,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyAECFCORVJHOYGN-NSHDSACASA-N
XLogP0.82
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155
methyl 3-methyl-2-[4-(methylamino)butanoylamino]butanoate
CID 60841891
7-amino-N-(3-methylbutan-2-yl)heptanamide;hydrochloride
CID 119678384
methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate
CID 54904401
methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate
CID 78975295
methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
CID 25199247
7-amino-N-(1-methoxypropan-2-yl)heptanamide
CID 24700699
2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid
CID 88551584
7-amino-N-(3-methylpentan-2-yl)heptanamide
CID 61464292
6-amino-N-[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]hexanamide
CID 163435862
7-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]heptanamide
CID 79250170

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate (CID 43707609) is methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate is COC(=O)[C@@H](NC(=O)CCCCCN)C(C)C.
What is the InChIKey of methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate?
The InChIKey is AECFCORVJHOYGN-NSHDSACASA-N. The full InChI is InChI=1S/C12H24N2O3/c1-9(2)11(12(16)17-3)14-10(15)7-5-4-6-8-13/h9,11H,4-8,13H2,1-3H3,(H,14,15)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate?
methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate has a molecular weight of 244.33 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate is sourced from PubChem (CID 43707609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).