ethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate

C14H28N4O4S2 — CID 177145589

IUPACethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate
SMILESCCOC(=O)C(CCCCNC(=O)C(N)CS)NC(=O)C(N)CS
InChIInChI=1S/C14H28N4O4S2/c1-2-22-14(21)11(18-13(20)10(16)8-24)5-3-4-6-17-12(19)9(15)7-23/h9-11,23-24H,2-8,15-16H2,1H3,(H,17,19)(H,18,20)
InChIKeyZZLHRBXQTVJONA-UHFFFAOYSA-N
MW380.54 g/mol
LogP-1.16
Rot. Bonds12

About ethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate

ethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate (PubChem CID 177145589) has the molecular formula C14H28N4O4S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is ethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate.

Molecular Properties

Compound Nameethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate
PubChem CID177145589
Molecular FormulaC14H28N4O4S2
Molecular Weight380.54 g/mol
Exact Mass380.16
IUPAC Nameethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate
SMILESCCOC(=O)C(CCCCNC(=O)C(N)CS)NC(=O)C(N)CS
InChIInChI=1S/C14H28N4O4S2/c1-2-22-14(21)11(18-13(20)10(16)8-24)5-3-4-6-17-12(19)9(15)7-23/h9-11,23-24H,2-8,15-16H2,1H3,(H,17,19)(H,18,20)
InChIKeyZZLHRBXQTVJONA-UHFFFAOYSA-N
XLogP-1.16
TPSA136.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.54
LogP ≤ 5-1.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate
CID 89168043
(2S)-2-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]hexanoic acid
CID 51356146
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 175703771
ethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate
CID 20593453
6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid
CID 19900079
methyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate
CID 123593299
(2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide
CID 88869320
ethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate
CID 126603854
6-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]hexanoic acid
CID 18219754
ethyl 2,6-bis(3-aminopropoxycarbonylamino)hexanoate
CID 126603912
16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid
CID 53362588
[5-amino-6-oxo-6-(propylamino)hexyl]carbamic acid
CID 57250852

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate?
The IUPAC name of ethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate (CID 177145589) is ethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate.
What is the SMILES notation for ethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate?
The canonical SMILES for ethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate is CCOC(=O)C(CCCCNC(=O)C(N)CS)NC(=O)C(N)CS.
What is the InChIKey of ethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate?
The InChIKey is ZZLHRBXQTVJONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O4S2/c1-2-22-14(21)11(18-13(20)10(16)8-24)5-3-4-6-17-12(19)9(15)7-23/h9-11,23-24H,2-8,15-16H2,1H3,(H,17,19)(H,18,20).
What are the key properties of ethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate?
ethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate has a molecular weight of 380.54 g/mol, XLogP of -1.16, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate is sourced from PubChem (CID 177145589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).