[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid

C19H29F2N3O4 — CID 68608376

IUPAC[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid
SMILESCC(C)CNC(=O)C(C)CNC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O
InChIInChI=1S/C19H29F2N3O4/c1-11(2)8-23-18(26)12(3)9-22-10-17(25)16(24-19(27)28)6-13-4-14(20)7-15(21)5-13/h4-5,7,11-12,16-17,22,24-25H,6,8-10H2,1-3H3,(H,23,26)(H,27,28)/t12?,16-,17-/m0/s1
InChIKeyWMIGDTNHYRUFFS-XZNKJRRYSA-N
MW401.45 g/mol
LogP1.50
Rot. Bonds11

About [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid

[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid (PubChem CID 68608376) has the molecular formula C19H29F2N3O4 and a molecular weight of 401.45 g/mol. Its IUPAC name is [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid
PubChem CID68608376
Molecular FormulaC19H29F2N3O4
Molecular Weight401.45 g/mol
Exact Mass401.21
IUPAC Name[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid
SMILESCC(C)CNC(=O)C(C)CNC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O
InChIInChI=1S/C19H29F2N3O4/c1-11(2)8-23-18(26)12(3)9-22-10-17(25)16(24-19(27)28)6-13-4-14(20)7-15(21)5-13/h4-5,7,11-12,16-17,22,24-25H,6,8-10H2,1-3H3,(H,23,26)(H,27,28)/t12?,16-,17-/m0/s1
InChIKeyWMIGDTNHYRUFFS-XZNKJRRYSA-N
XLogP1.50
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid
CID 68611226
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]butan-2-yl]carbamic acid
CID 69440048
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
[(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid
CID 69424933
[1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid
CID 68832166
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 68607763
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-3-hydroxy-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608182
tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate
CID 21087183
1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 69406105
2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 151933691
[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid
CID 69359383
3-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 90756880

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid (CID 68608376) is [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid is CC(C)CNC(=O)C(C)CNC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O.
What is the InChIKey of [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid?
The InChIKey is WMIGDTNHYRUFFS-XZNKJRRYSA-N. The full InChI is InChI=1S/C19H29F2N3O4/c1-11(2)8-23-18(26)12(3)9-22-10-17(25)16(24-19(27)28)6-13-4-14(20)7-15(21)5-13/h4-5,7,11-12,16-17,22,24-25H,6,8-10H2,1-3H3,(H,23,26)(H,27,28)/t12?,16-,17-/m0/s1.
What are the key properties of [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid?
[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid has a molecular weight of 401.45 g/mol, XLogP of 1.50, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 68608376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).