(2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid

C11H22N2O3 — CID 90209237

IUPAC(2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid
SMILESCCCCCNC(=O)CC[C@H](NC)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-3-4-5-8-13-10(14)7-6-9(12-2)11(15)16/h9,12H,3-8H2,1-2H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyMEOHZJRMIGJUPG-VIFPVBQESA-N
MW230.31 g/mol
LogP0.75
Rot. Bonds9

About (2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid

(2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid (PubChem CID 90209237) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is (2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid
PubChem CID90209237
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name(2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid
SMILESCCCCCNC(=O)CC[C@H](NC)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-3-4-5-8-13-10(14)7-6-9(12-2)11(15)16/h9,12H,3-8H2,1-2H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyMEOHZJRMIGJUPG-VIFPVBQESA-N
XLogP0.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid
CID 168992251
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 145263476
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
5-[4-[amino(hydroxy)phosphanyl]oxybutylamino]-2-(methylamino)-5-oxopentanoic acid
CID 144707010
N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
CID 162524665
N-decyl-4-methylpentanamide;N-dodecyl-4-methylpentanamide;N-icosyl-4-methylpentanamide;4-methyl-N-nonylpentanamide;4-methyl-N-octadecylpentanamide;4-methyl-N-pentadecylpentanamide;4-methyl-N-tetradecylpentanamide;4-methyl-N-tridecylpentanamide;4-methyl-N-undecylpentanamide
CID 159335850
2-methyl-5-(pentanoylamino)pentanoic acid
CID 104682493
N-hexyl-6-methylheptanamide
CID 141197249
(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
CID 101258757
2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123522191

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid?
The IUPAC name of (2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid (CID 90209237) is (2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid?
The canonical SMILES for (2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid is CCCCCNC(=O)CC[C@H](NC)C(=O)O.
What is the InChIKey of (2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid?
The InChIKey is MEOHZJRMIGJUPG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O3/c1-3-4-5-8-13-10(14)7-6-9(12-2)11(15)16/h9,12H,3-8H2,1-2H3,(H,13,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid?
(2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid has a molecular weight of 230.31 g/mol, XLogP of 0.75, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid is sourced from PubChem (CID 90209237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).