(2S)-N-[(2R)-butan-2-yl]-2-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoylamino]propanamide

C16H24F2N4O2 — CID 95239541

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoylamino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)NC(=O)Nc1cc(F)c(N(C)C)c(F)c1
InChIInChI=1S/C16H24F2N4O2/c1-6-9(2)19-15(23)10(3)20-16(24)21-11-7-12(17)14(22(4)5)13(18)8-11/h7-10H,6H2,1-5H3,(H,19,23)(H2,20,21,24)/t9-,10+/m1/s1
InChIKeyQIVFGRRWTZVOPH-ZJUUUORDSA-N
MW342.39 g/mol
LogP2.46
Rot. Bonds6

About (2S)-N-[(2R)-butan-2-yl]-2-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoylamino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoylamino]propanamide (PubChem CID 95239541) has the molecular formula C16H24F2N4O2 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoylamino]propanamide
PubChem CID95239541
Molecular FormulaC16H24F2N4O2
Molecular Weight342.39 g/mol
Exact Mass342.19
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoylamino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)NC(=O)Nc1cc(F)c(N(C)C)c(F)c1
InChIInChI=1S/C16H24F2N4O2/c1-6-9(2)19-15(23)10(3)20-16(24)21-11-7-12(17)14(22(4)5)13(18)8-11/h7-10H,6H2,1-5H3,(H,19,23)(H2,20,21,24)/t9-,10+/m1/s1
InChIKeyQIVFGRRWTZVOPH-ZJUUUORDSA-N
XLogP2.46
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoylamino]propanamide
CID 95239540
5-[[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-2-fluorobenzamide
CID 94959792
N-butan-2-yl-2-(3,4-difluoroanilino)propanamide
CID 43116673
N-butan-2-yl-2-[(3-piperidin-1-ylphenyl)carbamoylamino]propanamide
CID 86862541
3-[[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-N-ethylbenzamide
CID 95239252
(2R)-N-[(2R)-butan-2-yl]-2-[[3-(propan-2-yloxymethyl)phenyl]carbamoylamino]propanamide
CID 94962174
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea
CID 2951179
(2R)-2-[[2-[[acetyl(methyl)amino]methyl]phenyl]carbamoylamino]-N-[(2R)-butan-2-yl]propanamide
CID 94959778
(2R)-N-[(2S)-butan-2-yl]-2-(naphthalen-1-ylcarbamoylamino)propanamide
CID 52506002
1-[(2R)-butan-2-yl]-3-(2-fluorophenyl)urea
CID 727758
(2R)-N-[(2R)-butan-2-yl]-2-[(2-methyl-4-propan-2-yloxyphenyl)carbamoylamino]propanamide
CID 94962141
N-butan-2-yl-2-[[(4-fluorobenzoyl)amino]carbamoylamino]propanamide
CID 86861293

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoylamino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoylamino]propanamide (CID 95239541) is (2S)-N-[(2R)-butan-2-yl]-2-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoylamino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoylamino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoylamino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)NC(=O)Nc1cc(F)c(N(C)C)c(F)c1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoylamino]propanamide?
The InChIKey is QIVFGRRWTZVOPH-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H24F2N4O2/c1-6-9(2)19-15(23)10(3)20-16(24)21-11-7-12(17)14(22(4)5)13(18)8-11/h7-10H,6H2,1-5H3,(H,19,23)(H2,20,21,24)/t9-,10+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoylamino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoylamino]propanamide has a molecular weight of 342.39 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoylamino]propanamide is sourced from PubChem (CID 95239541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).