ethyl 3-[[(3S)-6-acetamidohexan-3-yl]amino]propanoate

C13H26N2O3 — CID 125469320

IUPACethyl 3-[[(3S)-6-acetamidohexan-3-yl]amino]propanoate
SMILESCCOC(=O)CCN[C@@H](CC)CCCNC(C)=O
InChIInChI=1S/C13H26N2O3/c1-4-12(7-6-9-14-11(3)16)15-10-8-13(17)18-5-2/h12,15H,4-10H2,1-3H3,(H,14,16)/t12-/m0/s1
InChIKeyPXBLULTXGPBDFI-LBPRGKRZSA-N
MW258.36 g/mol
LogP1.22
Rot. Bonds10

About ethyl 3-[[(3S)-6-acetamidohexan-3-yl]amino]propanoate

ethyl 3-[[(3S)-6-acetamidohexan-3-yl]amino]propanoate (PubChem CID 125469320) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl 3-[[(3S)-6-acetamidohexan-3-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(3S)-6-acetamidohexan-3-yl]amino]propanoate
PubChem CID125469320
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nameethyl 3-[[(3S)-6-acetamidohexan-3-yl]amino]propanoate
SMILESCCOC(=O)CCN[C@@H](CC)CCCNC(C)=O
InChIInChI=1S/C13H26N2O3/c1-4-12(7-6-9-14-11(3)16)15-10-8-13(17)18-5-2/h12,15H,4-10H2,1-3H3,(H,14,16)/t12-/m0/s1
InChIKeyPXBLULTXGPBDFI-LBPRGKRZSA-N
XLogP1.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.22
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 4-acetamidohexanoate
CID 173385826
ethyl N-[2-(heptan-3-ylamino)ethyl]carbamate
CID 115889515
N-(5-acetamidoheptyl)acetamide
CID 59001684
ethyl 3-[(1-hydroxy-4-methylpentan-2-yl)amino]propanoate
CID 61246589
ethyl 5-acetamido-3-methylpentanoate
CID 91245879
3-(heptan-3-ylamino)propanamide
CID 63944906
ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64670192
methyl 2-[(3-ethoxy-3-oxopropyl)amino]propanoate
CID 61499632
ethyl 3-(methylamino)propanoate;methane
CID 159702101
ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride
CID 119726258
ethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate
CID 102426920
ethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate
CID 60687680

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3S)-6-acetamidohexan-3-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[(3S)-6-acetamidohexan-3-yl]amino]propanoate (CID 125469320) is ethyl 3-[[(3S)-6-acetamidohexan-3-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(3S)-6-acetamidohexan-3-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(3S)-6-acetamidohexan-3-yl]amino]propanoate is CCOC(=O)CCN[C@@H](CC)CCCNC(C)=O.
What is the InChIKey of ethyl 3-[[(3S)-6-acetamidohexan-3-yl]amino]propanoate?
The InChIKey is PXBLULTXGPBDFI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-4-12(7-6-9-14-11(3)16)15-10-8-13(17)18-5-2/h12,15H,4-10H2,1-3H3,(H,14,16)/t12-/m0/s1.
What are the key properties of ethyl 3-[[(3S)-6-acetamidohexan-3-yl]amino]propanoate?
ethyl 3-[[(3S)-6-acetamidohexan-3-yl]amino]propanoate has a molecular weight of 258.36 g/mol, XLogP of 1.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3S)-6-acetamidohexan-3-yl]amino]propanoate is sourced from PubChem (CID 125469320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).