(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide

C20H28F2N4O3 — CID 87868697

IUPAC(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESNC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1)N(CC(F)F)CC1CCC1
InChIInChI=1S/C20H28F2N4O3/c21-18(22)12-25(11-14-2-1-3-14)17(10-23)20(28)24-15-4-6-16(7-5-15)26-8-9-29-13-19(26)27/h4-7,14,17-18H,1-3,8-13,23H2,(H,24,28)/t17-/m0/s1
InChIKeyMQDHAQLPUIUIPU-KRWDZBQOSA-N
MW410.47 g/mol
LogP1.68
Rot. Bonds9

About (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide

(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide (PubChem CID 87868697) has the molecular formula C20H28F2N4O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide
PubChem CID87868697
Molecular FormulaC20H28F2N4O3
Molecular Weight410.47 g/mol
Exact Mass410.21
IUPAC Name(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESNC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1)N(CC(F)F)CC1CCC1
InChIInChI=1S/C20H28F2N4O3/c21-18(22)12-25(11-14-2-1-3-14)17(10-23)20(28)24-15-4-6-16(7-5-15)26-8-9-29-13-19(26)27/h4-7,14,17-18H,1-3,8-13,23H2,(H,24,28)/t17-/m0/s1
InChIKeyMQDHAQLPUIUIPU-KRWDZBQOSA-N
XLogP1.68
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868795
(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87869104
(2R)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868332
(2R)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868404
5-chloro-N-[(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 91352877
5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 90726564
(2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87869022
(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869136
(2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868730
(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868861
(2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869078
(2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868494

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The IUPAC name of (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide (CID 87868697) is (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The canonical SMILES for (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide is NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1)N(CC(F)F)CC1CCC1.
What is the InChIKey of (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The InChIKey is MQDHAQLPUIUIPU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28F2N4O3/c21-18(22)12-25(11-14-2-1-3-14)17(10-23)20(28)24-15-4-6-16(7-5-15)26-8-9-29-13-19(26)27/h4-7,14,17-18H,1-3,8-13,23H2,(H,24,28)/t17-/m0/s1.
What are the key properties of (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide?
(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide has a molecular weight of 410.47 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide is sourced from PubChem (CID 87868697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).