ethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate

C14H26N2O4 — CID 102426920

IUPACethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate
SMILESCCCCCNC(=O)[C@H](CCC(=O)OCC)NC(C)=O
InChIInChI=1S/C14H26N2O4/c1-4-6-7-10-15-14(19)12(16-11(3)17)8-9-13(18)20-5-2/h12H,4-10H2,1-3H3,(H,15,19)(H,16,17)/t12-/m0/s1
InChIKeyLPYROCSKGRJZGG-LBPRGKRZSA-N
MW286.37 g/mol
LogP1.14
Rot. Bonds10

About ethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate

ethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate (PubChem CID 102426920) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is ethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate.

Molecular Properties

Compound Nameethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate
PubChem CID102426920
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Nameethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate
SMILESCCCCCNC(=O)[C@H](CCC(=O)OCC)NC(C)=O
InChIInChI=1S/C14H26N2O4/c1-4-6-7-10-15-14(19)12(16-11(3)17)8-9-13(18)20-5-2/h12H,4-10H2,1-3H3,(H,15,19)(H,16,17)/t12-/m0/s1
InChIKeyLPYROCSKGRJZGG-LBPRGKRZSA-N
XLogP1.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.14
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

benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate
CID 4685091
5-O-ethyl 1-O-methyl 2-acetamidopentanedioate
CID 11345256
(2R)-2-acetamido-N-(4-oxopentyl)octanamide
CID 159459456
butyl (4S)-5-[6-[[(2S)-5-butoxy-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoyl]amino]hexylamino]-4-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoate
CID 89344771
4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
CID 177097617
4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid
CID 89316216
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
methyl 5-(hexylamino)-4-[[2-[(2-hydroxyacetyl)-methylamino]acetyl]amino]-5-oxopentanoate
CID 89292971
diethyl (2S)-2-methylpentanedioate
CID 89120789
ethyl 4-acetamidohexanoate
CID 173385826
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
CID 72708054

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate?
The IUPAC name of ethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate (CID 102426920) is ethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate.
What is the SMILES notation for ethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate?
The canonical SMILES for ethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate is CCCCCNC(=O)[C@H](CCC(=O)OCC)NC(C)=O.
What is the InChIKey of ethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate?
The InChIKey is LPYROCSKGRJZGG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-4-6-7-10-15-14(19)12(16-11(3)17)8-9-13(18)20-5-2/h12H,4-10H2,1-3H3,(H,15,19)(H,16,17)/t12-/m0/s1.
What are the key properties of ethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate?
ethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate has a molecular weight of 286.37 g/mol, XLogP of 1.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate is sourced from PubChem (CID 102426920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).