[(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid

C18H31N2O4P — CID 11545181

IUPAC[(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid
SMILESCCCCCCCCc1cccc(NC(=O)[C@H](N)CCP(=O)(O)O)c1
InChIInChI=1S/C18H31N2O4P/c1-2-3-4-5-6-7-9-15-10-8-11-16(14-15)20-18(21)17(19)12-13-25(22,23)24/h8,10-11,14,17H,2-7,9,12-13,19H2,1H3,(H,20,21)(H2,22,23,24)/t17-/m1/s1
InChIKeyFMLHSOGKNHADEE-QGZVFWFLSA-N
MW370.43 g/mol
LogP3.42
Rot. Bonds12

About [(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid

[(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid (PubChem CID 11545181) has the molecular formula C18H31N2O4P and a molecular weight of 370.43 g/mol. Its IUPAC name is [(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid.

Molecular Properties

Compound Name[(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid
PubChem CID11545181
Molecular FormulaC18H31N2O4P
Molecular Weight370.43 g/mol
Exact Mass370.20
IUPAC Name[(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid
SMILESCCCCCCCCc1cccc(NC(=O)[C@H](N)CCP(=O)(O)O)c1
InChIInChI=1S/C18H31N2O4P/c1-2-3-4-5-6-7-9-15-10-8-11-16(14-15)20-18(21)17(19)12-13-25(22,23)24/h8,10-11,14,17H,2-7,9,12-13,19H2,1H3,(H,20,21)(H2,22,23,24)/t17-/m1/s1
InChIKeyFMLHSOGKNHADEE-QGZVFWFLSA-N
XLogP3.42
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-hexylanilino)-4-oxobutyl]phosphonic acid
CID 130432103
2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid
CID 107145776
(2R)-2-amino-N-(3-ethylphenyl)pentanamide
CID 103793845
(2S)-2-amino-N-[3-(hydroxymethyl)phenyl]pentanamide
CID 107568565
2-amino-N-(3-ethylphenyl)pentanamide;hydrochloride
CID 119263935
[3-amino-5-(3-octylphenyl)-4-oxopentyl]-methylphosphinic acid
CID 158470886
2-amino-N-[3-(3,3,3-trifluoropropyl)phenyl]pentanamide
CID 119343981
N-(3-acetamidophenyl)-2-aminohexanamide
CID 60852572
(2R)-2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
CID 45254608
2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
CID 45483181
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-aminohexanamide
CID 60854220
(2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride
CID 119316029

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid?
The IUPAC name of [(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid (CID 11545181) is [(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid.
What is the SMILES notation for [(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid?
The canonical SMILES for [(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid is CCCCCCCCc1cccc(NC(=O)[C@H](N)CCP(=O)(O)O)c1.
What is the InChIKey of [(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid?
The InChIKey is FMLHSOGKNHADEE-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H31N2O4P/c1-2-3-4-5-6-7-9-15-10-8-11-16(14-15)20-18(21)17(19)12-13-25(22,23)24/h8,10-11,14,17H,2-7,9,12-13,19H2,1H3,(H,20,21)(H2,22,23,24)/t17-/m1/s1.
What are the key properties of [(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid?
[(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid has a molecular weight of 370.43 g/mol, XLogP of 3.42, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid is sourced from PubChem (CID 11545181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).