dimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate

C13H25N3O5 — CID 89117111

IUPACdimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate
SMILESCOC(=O)CCC(NC(=O)[C@@H](N)CCCCN)C(=O)OC
InChIInChI=1S/C13H25N3O5/c1-20-11(17)7-6-10(13(19)21-2)16-12(18)9(15)5-3-4-8-14/h9-10H,3-8,14-15H2,1-2H3,(H,16,18)/t9-,10?/m0/s1
InChIKeySONSRWSWQSKTOT-RGURZIINSA-N
MW303.36 g/mol
LogP-0.95
Rot. Bonds10

About dimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate

dimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate (PubChem CID 89117111) has the molecular formula C13H25N3O5 and a molecular weight of 303.36 g/mol. Its IUPAC name is dimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate
PubChem CID89117111
Molecular FormulaC13H25N3O5
Molecular Weight303.36 g/mol
Exact Mass303.18
IUPAC Namedimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate
SMILESCOC(=O)CCC(NC(=O)[C@@H](N)CCCCN)C(=O)OC
InChIInChI=1S/C13H25N3O5/c1-20-11(17)7-6-10(13(19)21-2)16-12(18)9(15)5-3-4-8-14/h9-10H,3-8,14-15H2,1-2H3,(H,16,18)/t9-,10?/m0/s1
InChIKeySONSRWSWQSKTOT-RGURZIINSA-N
XLogP-0.95
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate
CID 15604625
(2R,3S,4R,5S)-6-[[(5S)-5-amino-6-[(6-amino-1-methoxy-1-oxohexan-2-yl)amino]-6-oxohexyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 89221627
diethyl (2R)-2-[[(2R)-2-amino-5-methoxy-5-oxopentanoyl]amino]pentanedioate
CID 137495952
(2R)-2,6-diamino-N-[(3R)-7-amino-2-oxoheptan-3-yl]hexanamide
CID 178156190
methyl 5-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxopentanoate
CID 10649088
dimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride
CID 88735178
5-amino-2-(2,6-diaminohexanoylamino)pentanoic acid
CID 71340044
(2R,3S,4R,5S,12S)-12-amino-13-[[(5S,8R)-1,12-diamino-8-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-6-oxododecan-5-yl]amino]-2,3,4,5-tetrahydroxy-6,13-dioxotridecanoic acid
CID 159589495
(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824352
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 177464935
(4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 10360239
dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate
CID 25188721

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate?
The IUPAC name of dimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate (CID 89117111) is dimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate.
What is the SMILES notation for dimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate?
The canonical SMILES for dimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate is COC(=O)CCC(NC(=O)[C@@H](N)CCCCN)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate?
The InChIKey is SONSRWSWQSKTOT-RGURZIINSA-N. The full InChI is InChI=1S/C13H25N3O5/c1-20-11(17)7-6-10(13(19)21-2)16-12(18)9(15)5-3-4-8-14/h9-10H,3-8,14-15H2,1-2H3,(H,16,18)/t9-,10?/m0/s1.
What are the key properties of dimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate?
dimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate has a molecular weight of 303.36 g/mol, XLogP of -0.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate is sourced from PubChem (CID 89117111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).