ethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate

C16H32N4O6 — CID 126603854

IUPACethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate
SMILESCCOC(=O)[C@H](CCCCNC(=O)OCCCN)NC(=O)OCCCN
InChIInChI=1S/C16H32N4O6/c1-2-24-14(21)13(20-16(23)26-12-6-9-18)7-3-4-10-19-15(22)25-11-5-8-17/h13H,2-12,17-18H2,1H3,(H,19,22)(H,20,23)/t13-/m0/s1
InChIKeyYHYSNOVSDIYWHZ-ZDUSSCGKSA-N
MW376.45 g/mol
LogP0.24
Rot. Bonds14

About ethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate

ethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate (PubChem CID 126603854) has the molecular formula C16H32N4O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is ethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nameethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate
PubChem CID126603854
Molecular FormulaC16H32N4O6
Molecular Weight376.45 g/mol
Exact Mass376.23
IUPAC Nameethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate
SMILESCCOC(=O)[C@H](CCCCNC(=O)OCCCN)NC(=O)OCCCN
InChIInChI=1S/C16H32N4O6/c1-2-24-14(21)13(20-16(23)26-12-6-9-18)7-3-4-10-19-15(22)25-11-5-8-17/h13H,2-12,17-18H2,1H3,(H,19,22)(H,20,23)/t13-/m0/s1
InChIKeyYHYSNOVSDIYWHZ-ZDUSSCGKSA-N
XLogP0.24
TPSA155.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,6-bis(3-aminopropoxycarbonylamino)hexanoate
CID 126603912
ethyl 6-amino-2-(ethoxycarbonylamino)hexanoate
CID 139792827
hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate
CID 135363859
methylamino 2,6-bis(ethoxycarbonylamino)hexanoate
CID 121420951
prop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate
CID 58225453
hexadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723079
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
3-aminopropyl N-[4-(3-aminopropylamino)-5-oxo-5-(tetradecylamino)pentyl]carbamate
CID 89258604
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
ethyl N-[1-aminooxy-7-(ethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate;iodomethane
CID 163834856
tetradecyl 2-(ethoxycarbonylamino)pentanoate
CID 91718836

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate?
The IUPAC name of ethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate (CID 126603854) is ethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate.
What is the SMILES notation for ethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate?
The canonical SMILES for ethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate is CCOC(=O)[C@H](CCCCNC(=O)OCCCN)NC(=O)OCCCN.
What is the InChIKey of ethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate?
The InChIKey is YHYSNOVSDIYWHZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H32N4O6/c1-2-24-14(21)13(20-16(23)26-12-6-9-18)7-3-4-10-19-15(22)25-11-5-8-17/h13H,2-12,17-18H2,1H3,(H,19,22)(H,20,23)/t13-/m0/s1.
What are the key properties of ethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate?
ethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate has a molecular weight of 376.45 g/mol, XLogP of 0.24, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate is sourced from PubChem (CID 126603854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).