6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid

C20H23F2N3O4 — CID 69109748

IUPAC6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
SMILESNCCCCC(NC(=O)Nc1ccc(OCc2cc(F)cc(F)c2)cc1)C(=O)O
InChIInChI=1S/C20H23F2N3O4/c21-14-9-13(10-15(22)11-14)12-29-17-6-4-16(5-7-17)24-20(28)25-18(19(26)27)3-1-2-8-23/h4-7,9-11,18H,1-3,8,12,23H2,(H,26,27)(H2,24,25,28)
InChIKeyGAMQIMNJFJKJPV-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.25
Rot. Bonds10

About 6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid

6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid (PubChem CID 69109748) has the molecular formula C20H23F2N3O4 and a molecular weight of 407.42 g/mol. Its IUPAC name is 6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
PubChem CID69109748
Molecular FormulaC20H23F2N3O4
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
SMILESNCCCCC(NC(=O)Nc1ccc(OCc2cc(F)cc(F)c2)cc1)C(=O)O
InChIInChI=1S/C20H23F2N3O4/c21-14-9-13(10-15(22)11-14)12-29-17-6-4-16(5-7-17)24-20(28)25-18(19(26)27)3-1-2-8-23/h4-7,9-11,18H,1-3,8,12,23H2,(H,26,27)(H2,24,25,28)
InChIKeyGAMQIMNJFJKJPV-UHFFFAOYSA-N
XLogP3.25
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 149432585
(2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid
CID 69167382
(2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide
CID 91429377
N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 69109708
(2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide
CID 90970724
(2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide
CID 91493677
6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid
CID 69109669
(2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide
CID 91129944
6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid
CID 171619167
2-[(4-propoxyphenyl)carbamoylamino]pentanoic acid
CID 62328876
(2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825613
(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61189405

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid?
The IUPAC name of 6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid (CID 69109748) is 6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid is NCCCCC(NC(=O)Nc1ccc(OCc2cc(F)cc(F)c2)cc1)C(=O)O.
What is the InChIKey of 6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid?
The InChIKey is GAMQIMNJFJKJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O4/c21-14-9-13(10-15(22)11-14)12-29-17-6-4-16(5-7-17)24-20(28)25-18(19(26)27)3-1-2-8-23/h4-7,9-11,18H,1-3,8,12,23H2,(H,26,27)(H2,24,25,28).
What are the key properties of 6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid?
6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid has a molecular weight of 407.42 g/mol, XLogP of 3.25, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 69109748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).