methyl 5-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxopentanoate

C12H23N3O4 — CID 10649088

IUPACmethyl 5-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxopentanoate
SMILESCOC(=O)CCC(=O)CNC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C12H23N3O4/c1-19-11(17)6-5-9(16)8-15-12(18)10(14)4-2-3-7-13/h10H,2-8,13-14H2,1H3,(H,15,18)/t10-/m0/s1
InChIKeyXCGVMQPITLPCCM-JTQLQIEISA-N
MW273.33 g/mol
LogP-0.92
Rot. Bonds10

About methyl 5-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxopentanoate

methyl 5-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxopentanoate (PubChem CID 10649088) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 5-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxopentanoate
PubChem CID10649088
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Namemethyl 5-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxopentanoate
SMILESCOC(=O)CCC(=O)CNC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C12H23N3O4/c1-19-11(17)6-5-9(16)8-15-12(18)10(14)4-2-3-7-13/h10H,2-8,13-14H2,1H3,(H,15,18)/t10-/m0/s1
InChIKeyXCGVMQPITLPCCM-JTQLQIEISA-N
XLogP-0.92
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
(2S)-2,6-diamino-N-(methoxymethyl)hexanamide
CID 166782111
diethyl 2-[3-(2,6-diaminohexanoylamino)-2-oxopropyl]pentanedioate
CID 160929426
dimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate
CID 89117111
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
magnesium;2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid;hydride
CID 174953341
3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride
CID 87503662
(2S)-2,6-diamino-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]hexanamide
CID 141222319
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527
3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride
CID 18763805
3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid
CID 87503030

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxopentanoate?
The IUPAC name of methyl 5-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxopentanoate (CID 10649088) is methyl 5-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxopentanoate.
What is the SMILES notation for methyl 5-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxopentanoate?
The canonical SMILES for methyl 5-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxopentanoate is COC(=O)CCC(=O)CNC(=O)[C@@H](N)CCCCN.
What is the InChIKey of methyl 5-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxopentanoate?
The InChIKey is XCGVMQPITLPCCM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23N3O4/c1-19-11(17)6-5-9(16)8-15-12(18)10(14)4-2-3-7-13/h10H,2-8,13-14H2,1H3,(H,15,18)/t10-/m0/s1.
What are the key properties of methyl 5-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxopentanoate?
methyl 5-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxopentanoate has a molecular weight of 273.33 g/mol, XLogP of -0.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxopentanoate is sourced from PubChem (CID 10649088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).