2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid

C15H31N3O5S — CID 174835481

IUPAC2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid
SMILESCCCCCNC(CCSC)C(=O)O.NC(=O)CCC(N)C(=O)O
InChIInChI=1S/C10H21NO2S.C5H10N2O3/c1-3-4-5-7-11-9(10(12)13)6-8-14-2;6-3(5(9)10)1-2-4(7)8/h9,11H,3-8H2,1-2H3,(H,12,13);3H,1-2,6H2,(H2,7,8)(H,9,10)
InChIKeyNLOSLQLJNNOCTK-UHFFFAOYSA-N
MW365.50 g/mol
LogP0.64
Rot. Bonds13

About 2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid

2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid (PubChem CID 174835481) has the molecular formula C15H31N3O5S and a molecular weight of 365.50 g/mol. Its IUPAC name is 2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid.

Molecular Properties

Compound Name2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid
PubChem CID174835481
Molecular FormulaC15H31N3O5S
Molecular Weight365.50 g/mol
Exact Mass365.20
IUPAC Name2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid
SMILESCCCCCNC(CCSC)C(=O)O.NC(=O)CCC(N)C(=O)O
InChIInChI=1S/C10H21NO2S.C5H10N2O3/c1-3-4-5-7-11-9(10(12)13)6-8-14-2;6-3(5(9)10)1-2-4(7)8/h9,11H,3-8H2,1-2H3,(H,12,13);3H,1-2,6H2,(H2,7,8)(H,9,10)
InChIKeyNLOSLQLJNNOCTK-UHFFFAOYSA-N
XLogP0.64
TPSA155.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid
CID 54197228
(2S)-5-amino-2-(dodecylamino)-5-oxopentanoic acid;hydrochloride
CID 174954933
1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid
CID 175569587
(2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid
CID 98398294
5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine
CID 174410111
(2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid
CID 88596572
(2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid
CID 87646492
2-(pentylamino)octanoic acid
CID 129188286
2-(dodecylamino)hexanoic acid
CID 139637216
2-[[4-amino-2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22701420
(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 145455151
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 145455150

Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid?
The IUPAC name of 2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid (CID 174835481) is 2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid.
What is the SMILES notation for 2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid?
The canonical SMILES for 2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid is CCCCCNC(CCSC)C(=O)O.NC(=O)CCC(N)C(=O)O.
What is the InChIKey of 2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid?
The InChIKey is NLOSLQLJNNOCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S.C5H10N2O3/c1-3-4-5-7-11-9(10(12)13)6-8-14-2;6-3(5(9)10)1-2-4(7)8/h9,11H,3-8H2,1-2H3,(H,12,13);3H,1-2,6H2,(H2,7,8)(H,9,10).
What are the key properties of 2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid?
2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid has a molecular weight of 365.50 g/mol, XLogP of 0.64, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid is sourced from PubChem (CID 174835481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).