(2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid

C21H33F2N3O3 — CID 158657206

IUPAC(2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid
SMILESN[C@@H](CCN(CCCCc1ccc2c(n1)CCCC2)CCOCC(F)F)C(=O)O
InChIInChI=1S/C21H33F2N3O3/c22-20(23)15-29-14-13-26(12-10-18(24)21(27)28)11-4-3-6-17-9-8-16-5-1-2-7-19(16)25-17/h8-9,18,20H,1-7,10-15,24H2,(H,27,28)/t18-/m0/s1
InChIKeyGUGVSUPIKMEYOA-SFHVURJKSA-N
MW413.51 g/mol
LogP2.67
Rot. Bonds14

About (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid

(2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid (PubChem CID 158657206) has the molecular formula C21H33F2N3O3 and a molecular weight of 413.51 g/mol. Its IUPAC name is (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid
PubChem CID158657206
Molecular FormulaC21H33F2N3O3
Molecular Weight413.51 g/mol
Exact Mass413.25
IUPAC Name(2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid
SMILESN[C@@H](CCN(CCCCc1ccc2c(n1)CCCC2)CCOCC(F)F)C(=O)O
InChIInChI=1S/C21H33F2N3O3/c22-20(23)15-29-14-13-26(12-10-18(24)21(27)28)11-4-3-6-17-9-8-16-5-1-2-7-19(16)25-17/h8-9,18,20H,1-7,10-15,24H2,(H,27,28)/t18-/m0/s1
InChIKeyGUGVSUPIKMEYOA-SFHVURJKSA-N
XLogP2.67
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid
CID 159680433
(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid
CID 139464165
(2S)-2-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid;ethane;methane;N-methylethanimine
CID 166106708
(2S)-2-amino-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;hydrochloride
CID 139464190
2-amino-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;hydrochloride
CID 139464191
(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463549
(3S)-3-amino-10-(5,6,7,8-tetrahydroquinolin-2-yl)decan-2-one
CID 157367520
(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139464211
(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid
CID 139463598
(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
CID 139463617
(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid
CID 160653467
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid
CID 158607056

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid (CID 158657206) is (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid is N[C@@H](CCN(CCCCc1ccc2c(n1)CCCC2)CCOCC(F)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid?
The InChIKey is GUGVSUPIKMEYOA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H33F2N3O3/c22-20(23)15-29-14-13-26(12-10-18(24)21(27)28)11-4-3-6-17-9-8-16-5-1-2-7-19(16)25-17/h8-9,18,20H,1-7,10-15,24H2,(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid?
(2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid has a molecular weight of 413.51 g/mol, XLogP of 2.67, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 158657206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).