3-[6-[(2,3-difluorophenyl)methoxy]hexylcarbamoylamino]-4-(dimethylamino)butanoic acid

C20H31F2N3O4 — CID 66874973

IUPAC3-[6-[(2,3-difluorophenyl)methoxy]hexylcarbamoylamino]-4-(dimethylamino)butanoic acid
SMILESCN(C)CC(CC(=O)O)NC(=O)NCCCCCCOCc1cccc(F)c1F
InChIInChI=1S/C20H31F2N3O4/c1-25(2)13-16(12-18(26)27)24-20(28)23-10-5-3-4-6-11-29-14-15-8-7-9-17(21)19(15)22/h7-9,16H,3-6,10-14H2,1-2H3,(H,26,27)(H2,23,24,28)
InChIKeyHBCMDYOUAZFZQN-UHFFFAOYSA-N
MW415.48 g/mol
LogP2.75
Rot. Bonds14

About 3-[6-[(2,3-difluorophenyl)methoxy]hexylcarbamoylamino]-4-(dimethylamino)butanoic acid

3-[6-[(2,3-difluorophenyl)methoxy]hexylcarbamoylamino]-4-(dimethylamino)butanoic acid (PubChem CID 66874973) has the molecular formula C20H31F2N3O4 and a molecular weight of 415.48 g/mol. Its IUPAC name is 3-[6-[(2,3-difluorophenyl)methoxy]hexylcarbamoylamino]-4-(dimethylamino)butanoic acid.

Molecular Properties

Compound Name3-[6-[(2,3-difluorophenyl)methoxy]hexylcarbamoylamino]-4-(dimethylamino)butanoic acid
PubChem CID66874973
Molecular FormulaC20H31F2N3O4
Molecular Weight415.48 g/mol
Exact Mass415.23
IUPAC Name3-[6-[(2,3-difluorophenyl)methoxy]hexylcarbamoylamino]-4-(dimethylamino)butanoic acid
SMILESCN(C)CC(CC(=O)O)NC(=O)NCCCCCCOCc1cccc(F)c1F
InChIInChI=1S/C20H31F2N3O4/c1-25(2)13-16(12-18(26)27)24-20(28)23-10-5-3-4-6-11-29-14-15-8-7-9-17(21)19(15)22/h7-9,16H,3-6,10-14H2,1-2H3,(H,26,27)(H2,23,24,28)
InChIKeyHBCMDYOUAZFZQN-UHFFFAOYSA-N
XLogP2.75
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[6-[(2,3-difluorophenyl)methoxy]hexylcarbamoylamino]-4-(dimethylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(S)-2-(3-Benzyloxycarbonyl-propionylamino)-3-methyl-butyrylamino]-5-fluoro-4-oxo-pentanoic acid
CID 44395397
3-(Phenylmethoxycarbonylamino)-4-(trimethylazaniumyl)butanoate
CID 13393130
N-beta-Benzyloxycarbonyl-N-gamma-(t-butyloxycarbonyl)-L-3,4-diaminobutyric acid
CID 13458536
N-beta-Benzyloxycarbonyl-N-gamma-(t-butyloxycarbonyl)-D-3,4-diaminobutyric acid
CID 13458537
methyl (3S)-4-amino-3-{[(benzyloxy)carbonyl]amino}butanoate hydrochloride
CID 74889911
(3R)-3-[[(2S)-2-[[(2S,3S)-2-(benzyloxycarbonylamino)-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5,5-difluoro-pentanoic acid
CID 492542
(2S)-2-[[(2R)-2-amino-4-oxo-4-phenylmethoxybutanoyl]amino]propanoic acid
CID 9796136
(2S)-2-[[(2R)-2-amino-4-[(4-fluorophenyl)methoxy]-4-oxobutanoyl]amino]propanoic acid
CID 10380789
3-Amino-N-((S)-1-carboxy-ethyl)-succinamic acid (S)-benzyl ester
CID 11380838
(R)-3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-pentanoylamino)-4-methyl-pentanoylamino]-5,5-difluoro-pentanoic acid
CID 22209808
ethyl (3R,4S)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
CID 132849485
ethyl (3R,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate
CID 132849491

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,3-difluorophenyl)methoxy]hexylcarbamoylamino]-4-(dimethylamino)butanoic acid?
The IUPAC name of 3-[6-[(2,3-difluorophenyl)methoxy]hexylcarbamoylamino]-4-(dimethylamino)butanoic acid (CID 66874973) is 3-[6-[(2,3-difluorophenyl)methoxy]hexylcarbamoylamino]-4-(dimethylamino)butanoic acid.
What is the SMILES notation for 3-[6-[(2,3-difluorophenyl)methoxy]hexylcarbamoylamino]-4-(dimethylamino)butanoic acid?
The canonical SMILES for 3-[6-[(2,3-difluorophenyl)methoxy]hexylcarbamoylamino]-4-(dimethylamino)butanoic acid is CN(C)CC(CC(=O)O)NC(=O)NCCCCCCOCc1cccc(F)c1F.
What is the InChIKey of 3-[6-[(2,3-difluorophenyl)methoxy]hexylcarbamoylamino]-4-(dimethylamino)butanoic acid?
The InChIKey is HBCMDYOUAZFZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N3O4/c1-25(2)13-16(12-18(26)27)24-20(28)23-10-5-3-4-6-11-29-14-15-8-7-9-17(21)19(15)22/h7-9,16H,3-6,10-14H2,1-2H3,(H,26,27)(H2,23,24,28).
What are the key properties of 3-[6-[(2,3-difluorophenyl)methoxy]hexylcarbamoylamino]-4-(dimethylamino)butanoic acid?
3-[6-[(2,3-difluorophenyl)methoxy]hexylcarbamoylamino]-4-(dimethylamino)butanoic acid has a molecular weight of 415.48 g/mol, XLogP of 2.75, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,3-difluorophenyl)methoxy]hexylcarbamoylamino]-4-(dimethylamino)butanoic acid is sourced from PubChem (CID 66874973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).