(3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid

C18H28N2O4 — CID 146430884

IUPAC(3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
SMILESCC[C@@H](c1ccc([C@@H](COC)CC(=O)O)cc1N)N1CCOCC1
InChIInChI=1S/C18H28N2O4/c1-3-17(20-6-8-24-9-7-20)15-5-4-13(10-16(15)19)14(12-23-2)11-18(21)22/h4-5,10,14,17H,3,6-9,11-12,19H2,1-2H3,(H,21,22)/t14-,17+/m1/s1
InChIKeyVAUJAKGTCUOCTA-PBHICJAKSA-N
MW336.43 g/mol
LogP2.26
Rot. Bonds8

About (3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid

(3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid (PubChem CID 146430884) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
PubChem CID146430884
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
SMILESCC[C@@H](c1ccc([C@@H](COC)CC(=O)O)cc1N)N1CCOCC1
InChIInChI=1S/C18H28N2O4/c1-3-17(20-6-8-24-9-7-20)15-5-4-13(10-16(15)19)14(12-23-2)11-18(21)22/h4-5,10,14,17H,3,6-9,11-12,19H2,1-2H3,(H,21,22)/t14-,17+/m1/s1
InChIKeyVAUJAKGTCUOCTA-PBHICJAKSA-N
XLogP2.26
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.26
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

3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146422342
3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146422383
4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid
CID 146422457
(3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid
CID 146430925
3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid
CID 122586032
3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid
CID 146422160
(3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid
CID 122587029
3-[3-amino-4-(2,3-dihydro-1,4-benzoxazin-4-yl)phenyl]-4-methoxybutanoic acid
CID 122587503
3-[3-[[5-(difluoromethoxy)-2-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid
CID 146422202
(3R)-3-(4-methoxyphenyl)-3-morpholin-4-ylpropanoic acid
CID 8022836
3-(4-methoxyphenyl)-3-morpholin-4-ylpropanoic acid
CID 64527154
3-(2,4-dimethoxyphenyl)-3-morpholin-4-ylpropanoic acid
CID 64526958

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid?
The IUPAC name of (3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid (CID 146430884) is (3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for (3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid?
The canonical SMILES for (3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid is CC[C@@H](c1ccc([C@@H](COC)CC(=O)O)cc1N)N1CCOCC1.
What is the InChIKey of (3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid?
The InChIKey is VAUJAKGTCUOCTA-PBHICJAKSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-3-17(20-6-8-24-9-7-20)15-5-4-13(10-16(15)19)14(12-23-2)11-18(21)22/h4-5,10,14,17H,3,6-9,11-12,19H2,1-2H3,(H,21,22)/t14-,17+/m1/s1.
What are the key properties of (3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid?
(3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid has a molecular weight of 336.43 g/mol, XLogP of 2.26, 8 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-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 146430884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).