ethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate

C14H28N2O3 — CID 59070658

IUPACethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate
SMILESCCCCC(=O)N[C@@H](CCCCNC)C(=O)OCC
InChIInChI=1S/C14H28N2O3/c1-4-6-10-13(17)16-12(14(18)19-5-2)9-7-8-11-15-3/h12,15H,4-11H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyFVFWRRMAGMYBQP-LBPRGKRZSA-N
MW272.39 g/mol
LogP1.61
Rot. Bonds11

About ethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate

ethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate (PubChem CID 59070658) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is ethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate.

Molecular Properties

Compound Nameethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate
PubChem CID59070658
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Nameethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate
SMILESCCCCC(=O)N[C@@H](CCCCNC)C(=O)OCC
InChIInChI=1S/C14H28N2O3/c1-4-6-10-13(17)16-12(14(18)19-5-2)9-7-8-11-15-3/h12,15H,4-11H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyFVFWRRMAGMYBQP-LBPRGKRZSA-N
XLogP1.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.61
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

ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
ethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate
CID 126551698
ethyl 5-(diaminomethylamino)-2-(dodecanoylamino)pentanoate
CID 11976853
ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate
CID 145415933
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
ethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate
CID 141478771
ethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate
CID 156882157
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate?
The IUPAC name of ethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate (CID 59070658) is ethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate.
What is the SMILES notation for ethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate?
The canonical SMILES for ethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate is CCCCC(=O)N[C@@H](CCCCNC)C(=O)OCC.
What is the InChIKey of ethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate?
The InChIKey is FVFWRRMAGMYBQP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-4-6-10-13(17)16-12(14(18)19-5-2)9-7-8-11-15-3/h12,15H,4-11H2,1-3H3,(H,16,17)/t12-/m0/s1.
What are the key properties of ethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate?
ethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate has a molecular weight of 272.39 g/mol, XLogP of 1.61, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate is sourced from PubChem (CID 59070658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).