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

C20H31F2N3O4 — CID 69440048

IUPAC[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]butan-2-yl]carbamic acid
SMILESCCC[C@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O)C(=O)NCC(C)C
InChIInChI=1S/C20H31F2N3O4/c1-4-5-16(19(27)24-10-12(2)3)23-11-18(26)17(25-20(28)29)8-13-6-14(21)9-15(22)7-13/h6-7,9,12,16-18,23,25-26H,4-5,8,10-11H2,1-3H3,(H,24,27)(H,28,29)/t16-,17-,18+/m0/s1
InChIKeyPCWXKJDKOCFLQM-OKZBNKHCSA-N
MW415.48 g/mol
LogP2.03
Rot. Bonds12

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

[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]butan-2-yl]carbamic acid (PubChem CID 69440048) has the molecular formula C20H31F2N3O4 and a molecular weight of 415.48 g/mol. Its IUPAC name is [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]butan-2-yl]carbamic acid
PubChem CID69440048
Molecular FormulaC20H31F2N3O4
Molecular Weight415.48 g/mol
Exact Mass415.23
IUPAC Name[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]butan-2-yl]carbamic acid
SMILESCCC[C@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O)C(=O)NCC(C)C
InChIInChI=1S/C20H31F2N3O4/c1-4-5-16(19(27)24-10-12(2)3)23-11-18(26)17(25-20(28)29)8-13-6-14(21)9-15(22)7-13/h6-7,9,12,16-18,23,25-26H,4-5,8,10-11H2,1-3H3,(H,24,27)(H,28,29)/t16-,17-,18+/m0/s1
InChIKeyPCWXKJDKOCFLQM-OKZBNKHCSA-N
XLogP2.03
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid
CID 68608376
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
[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid
CID 68611226
[(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid
CID 69424933
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
(2S)-2-[[(2S,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylmethoxypropanamide
CID 90996076
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-heptan-4-ylsulfonylpropanamide
CID 10142723
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 68607763
(2S)-2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
CID 68611708

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]butan-2-yl]carbamic acid?
The IUPAC name of [(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) is [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]butan-2-yl]carbamic acid is CCC[C@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O)C(=O)NCC(C)C.
What is the InChIKey of [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]butan-2-yl]carbamic acid?
The InChIKey is PCWXKJDKOCFLQM-OKZBNKHCSA-N. The full InChI is InChI=1S/C20H31F2N3O4/c1-4-5-16(19(27)24-10-12(2)3)23-11-18(26)17(25-20(28)29)8-13-6-14(21)9-15(22)7-13/h6-7,9,12,16-18,23,25-26H,4-5,8,10-11H2,1-3H3,(H,24,27)(H,28,29)/t16-,17-,18+/m0/s1.
What are the key properties of [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]butan-2-yl]carbamic acid?
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]butan-2-yl]carbamic acid has a molecular weight of 415.48 g/mol, XLogP of 2.03, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 69440048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).