(2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid

C15H21F2NO4 — CID 120511758

IUPAC(2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1ccc(OC(F)F)c(OC)c1)C(=O)O
InChIInChI=1S/C15H21F2NO4/c1-3-4-5-11(14(19)20)18-9-10-6-7-12(22-15(16)17)13(8-10)21-2/h6-8,11,15,18H,3-5,9H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyYUGLAXKRGSZHJY-NSHDSACASA-N
MW317.33 g/mol
LogP3.03
Rot. Bonds10

About (2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid

(2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid (PubChem CID 120511758) has the molecular formula C15H21F2NO4 and a molecular weight of 317.33 g/mol. Its IUPAC name is (2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid
PubChem CID120511758
Molecular FormulaC15H21F2NO4
Molecular Weight317.33 g/mol
Exact Mass317.14
IUPAC Name(2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1ccc(OC(F)F)c(OC)c1)C(=O)O
InChIInChI=1S/C15H21F2NO4/c1-3-4-5-11(14(19)20)18-9-10-6-7-12(22-15(16)17)13(8-10)21-2/h6-8,11,15,18H,3-5,9H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyYUGLAXKRGSZHJY-NSHDSACASA-N
XLogP3.03
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid
CID 65054789
2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid
CID 120510164
2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid
CID 87287970
2-[(2-methoxy-5-methylphenyl)methylamino]hexanoic acid
CID 120510198
2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83035506
(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid
CID 120511710
2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
CID 120510240
(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796489
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid
CID 105352638
(2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid
CID 120511723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid (CID 120511758) is (2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid is CCCC[C@H](NCc1ccc(OC(F)F)c(OC)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid?
The InChIKey is YUGLAXKRGSZHJY-NSHDSACASA-N. The full InChI is InChI=1S/C15H21F2NO4/c1-3-4-5-11(14(19)20)18-9-10-6-7-12(22-15(16)17)13(8-10)21-2/h6-8,11,15,18H,3-5,9H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid?
(2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid has a molecular weight of 317.33 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid is sourced from PubChem (CID 120511758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).