(4S)-4-[(4-methoxy-4-oxobutyl)amino]hexanoic acid

C11H21NO4 — CID 87856835

IUPAC(4S)-4-[(4-methoxy-4-oxobutyl)amino]hexanoic acid
SMILESCC[C@@H](CCC(=O)O)NCCCC(=O)OC
InChIInChI=1S/C11H21NO4/c1-3-9(6-7-10(13)14)12-8-4-5-11(15)16-2/h9,12H,3-8H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyJFOHATGWEIKEPO-VIFPVBQESA-N
MW231.29 g/mol
LogP1.17
Rot. Bonds9

About (4S)-4-[(4-methoxy-4-oxobutyl)amino]hexanoic acid

(4S)-4-[(4-methoxy-4-oxobutyl)amino]hexanoic acid (PubChem CID 87856835) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (4S)-4-[(4-methoxy-4-oxobutyl)amino]hexanoic acid.

Molecular Properties

Compound Name(4S)-4-[(4-methoxy-4-oxobutyl)amino]hexanoic acid
PubChem CID87856835
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(4S)-4-[(4-methoxy-4-oxobutyl)amino]hexanoic acid
SMILESCC[C@@H](CCC(=O)O)NCCCC(=O)OC
InChIInChI=1S/C11H21NO4/c1-3-9(6-7-10(13)14)12-8-4-5-11(15)16-2/h9,12H,3-8H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyJFOHATGWEIKEPO-VIFPVBQESA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[(4-methoxy-4-oxobutyl)amino]pentanoic acid
CID 87857187
5-(1-hydroxypentan-3-ylamino)pentanoic acid
CID 103267708
4-[(4-methoxy-4-oxobutyl)amino]butanoic acid
CID 139888388
4-(decylamino)dodecanoic acid
CID 19918566
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid
CID 123728829
methyl 4-(1-cyclopropylpropylamino)butanoate
CID 64919715
4-(2-methylpentan-3-ylamino)butanoic acid
CID 60782798
methyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate
CID 115720151
methyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate
CID 104891908
methyl 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate
CID 54963729
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4-methoxy-4-oxobutyl)amino]hexanoic acid?
The IUPAC name of (4S)-4-[(4-methoxy-4-oxobutyl)amino]hexanoic acid (CID 87856835) is (4S)-4-[(4-methoxy-4-oxobutyl)amino]hexanoic acid.
What is the SMILES notation for (4S)-4-[(4-methoxy-4-oxobutyl)amino]hexanoic acid?
The canonical SMILES for (4S)-4-[(4-methoxy-4-oxobutyl)amino]hexanoic acid is CC[C@@H](CCC(=O)O)NCCCC(=O)OC.
What is the InChIKey of (4S)-4-[(4-methoxy-4-oxobutyl)amino]hexanoic acid?
The InChIKey is JFOHATGWEIKEPO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21NO4/c1-3-9(6-7-10(13)14)12-8-4-5-11(15)16-2/h9,12H,3-8H2,1-2H3,(H,13,14)/t9-/m0/s1.
What are the key properties of (4S)-4-[(4-methoxy-4-oxobutyl)amino]hexanoic acid?
(4S)-4-[(4-methoxy-4-oxobutyl)amino]hexanoic acid has a molecular weight of 231.29 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4-methoxy-4-oxobutyl)amino]hexanoic acid is sourced from PubChem (CID 87856835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).