[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]carbamic acid

C20H22F2N2O3 — CID 69420822

IUPAC[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@@H]1CCc2ccccc21
InChIInChI=1S/C20H22F2N2O3/c21-14-7-12(8-15(22)10-14)9-18(24-20(26)27)19(25)11-23-17-6-5-13-3-1-2-4-16(13)17/h1-4,7-8,10,17-19,23-25H,5-6,9,11H2,(H,26,27)/t17-,18+,19+/m1/s1
InChIKeyLQHNUNUYDLRZBH-QYZOEREBSA-N
MW376.40 g/mol
LogP2.78
Rot. Bonds7

About [(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]carbamic acid

[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]carbamic acid (PubChem CID 69420822) has the molecular formula C20H22F2N2O3 and a molecular weight of 376.40 g/mol. Its IUPAC name is [(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]carbamic acid
PubChem CID69420822
Molecular FormulaC20H22F2N2O3
Molecular Weight376.40 g/mol
Exact Mass376.16
IUPAC Name[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@@H]1CCc2ccccc21
InChIInChI=1S/C20H22F2N2O3/c21-14-7-12(8-15(22)10-14)9-18(24-20(26)27)19(25)11-23-17-6-5-13-3-1-2-4-16(13)17/h1-4,7-8,10,17-19,23-25H,5-6,9,11H2,(H,26,27)/t17-,18+,19+/m1/s1
InChIKeyLQHNUNUYDLRZBH-QYZOEREBSA-N
XLogP2.78
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-isopropylbenzylamino)butan-2-yl)acetamide
CID 54586032
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-phenylcyclohexylamino)butan-2-yl)acetamide
CID 49862830
2-(Indan-1-ylamino)-cyclohexanol
CID 15925776
US12492163, Name (14)
CID 166858284
(1R,2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1-fluoro-1-phenylpropan-2-ol
CID 101765240
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-(9H-fluoren-9-ylamino)-3-hydroxybutan-2-yl]acetamide
CID 9979638
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropyl)-9H-fluoren-9-yl]amino]butan-2-yl]acetamide
CID 10005291
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9H-fluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 10026783
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopentyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 10048332
N-[(2S,3R)-4-[(2-cyclopentyl-9H-fluoren-9-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 10074316
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-ethyl-5-(trifluoromethyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 10098107
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide
CID 10254291

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]carbamic acid (CID 69420822) is [(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@@H]1CCc2ccccc21.
What is the InChIKey of [(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]carbamic acid?
The InChIKey is LQHNUNUYDLRZBH-QYZOEREBSA-N. The full InChI is InChI=1S/C20H22F2N2O3/c21-14-7-12(8-15(22)10-14)9-18(24-20(26)27)19(25)11-23-17-6-5-13-3-1-2-4-16(13)17/h1-4,7-8,10,17-19,23-25H,5-6,9,11H2,(H,26,27)/t17-,18+,19+/m1/s1.
What are the key properties of [(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]carbamic acid?
[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]carbamic acid has a molecular weight of 376.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]carbamic acid is sourced from PubChem (CID 69420822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).