[(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid

C21H25F2N3O4 — CID 69424933

IUPAC[(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid
SMILESC[C@H](NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O)C(=O)NCc1ccccc1
InChIInChI=1S/C21H25F2N3O4/c1-13(20(28)25-11-14-5-3-2-4-6-14)24-12-19(27)18(26-21(29)30)9-15-7-16(22)10-17(23)8-15/h2-8,10,13,18-19,24,26-27H,9,11-12H2,1H3,(H,25,28)(H,29,30)/t13-,18-,19-/m0/s1
InChIKeyACZIFTMEIGEOOR-AGRHKRQWSA-N
MW421.44 g/mol
LogP1.80
Rot. Bonds10

About [(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid

[(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid (PubChem CID 69424933) has the molecular formula C21H25F2N3O4 and a molecular weight of 421.44 g/mol. Its IUPAC name is [(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid
PubChem CID69424933
Molecular FormulaC21H25F2N3O4
Molecular Weight421.44 g/mol
Exact Mass421.18
IUPAC Name[(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid
SMILESC[C@H](NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O)C(=O)NCc1ccccc1
InChIInChI=1S/C21H25F2N3O4/c1-13(20(28)25-11-14-5-3-2-4-6-14)24-12-19(27)18(26-21(29)30)9-15-7-16(22)10-17(23)8-15/h2-8,10,13,18-19,24,26-27H,9,11-12H2,1H3,(H,25,28)(H,29,30)/t13-,18-,19-/m0/s1
InChIKeyACZIFTMEIGEOOR-AGRHKRQWSA-N
XLogP1.80
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 139979293
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
[(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,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 68607763
[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid
CID 68608376
[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid
CID 69359383
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide
CID 68662920
[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid
CID 68611226
[1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid
CID 68832166
[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 19070976
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 68610426

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid (CID 69424933) is [(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid is C[C@H](NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid?
The InChIKey is ACZIFTMEIGEOOR-AGRHKRQWSA-N. The full InChI is InChI=1S/C21H25F2N3O4/c1-13(20(28)25-11-14-5-3-2-4-6-14)24-12-19(27)18(26-21(29)30)9-15-7-16(22)10-17(23)8-15/h2-8,10,13,18-19,24,26-27H,9,11-12H2,1H3,(H,25,28)(H,29,30)/t13-,18-,19-/m0/s1.
What are the key properties of [(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid?
[(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid has a molecular weight of 421.44 g/mol, XLogP of 1.80, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid is sourced from PubChem (CID 69424933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).