(3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid

C19H30N2O4 — CID 122587029

IUPAC(3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid
SMILESCCCN(c1ccc([C@@H](COC)CC(=O)O)cc1N)C1CCOCC1
InChIInChI=1S/C19H30N2O4/c1-3-8-21(16-6-9-25-10-7-16)18-5-4-14(11-17(18)20)15(13-24-2)12-19(22)23/h4-5,11,15-16H,3,6-10,12-13,20H2,1-2H3,(H,22,23)/t15-/m1/s1
InChIKeyVHEOVWUFXRJJKG-OAHLLOKOSA-N
MW350.46 g/mol
LogP2.87
Rot. Bonds9

About (3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid

(3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid (PubChem CID 122587029) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid
PubChem CID122587029
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name(3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid
SMILESCCCN(c1ccc([C@@H](COC)CC(=O)O)cc1N)C1CCOCC1
InChIInChI=1S/C19H30N2O4/c1-3-8-21(16-6-9-25-10-7-16)18-5-4-14(11-17(18)20)15(13-24-2)12-19(22)23/h4-5,11,15-16H,3,6-10,12-13,20H2,1-2H3,(H,22,23)/t15-/m1/s1
InChIKeyVHEOVWUFXRJJKG-OAHLLOKOSA-N
XLogP2.87
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 122587355
3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586351
(3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid
CID 122587422
methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate
CID 140744545
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
(3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid
CID 122587345
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586072
(3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122586355
(3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586029
(3R)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587379
(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587645
(3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146430884

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid?
The IUPAC name of (3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid (CID 122587029) is (3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for (3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid?
The canonical SMILES for (3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid is CCCN(c1ccc([C@@H](COC)CC(=O)O)cc1N)C1CCOCC1.
What is the InChIKey of (3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid?
The InChIKey is VHEOVWUFXRJJKG-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-3-8-21(16-6-9-25-10-7-16)18-5-4-14(11-17(18)20)15(13-24-2)12-19(22)23/h4-5,11,15-16H,3,6-10,12-13,20H2,1-2H3,(H,22,23)/t15-/m1/s1.
What are the key properties of (3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid?
(3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid has a molecular weight of 350.46 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 122587029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).