[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid

C19H31FN2O3 — CID 69359383

IUPAC[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid
SMILESCC(C)CCCC(C)NC[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)O
InChIInChI=1S/C19H31FN2O3/c1-13(2)6-4-7-14(3)21-12-18(23)17(22-19(24)25)11-15-8-5-9-16(20)10-15/h5,8-10,13-14,17-18,21-23H,4,6-7,11-12H2,1-3H3,(H,24,25)/t14?,17-,18-/m0/s1
InChIKeyWXFHNTNZFYJLBO-UNWPMLMHSA-N
MW354.47 g/mol
LogP3.17
Rot. Bonds11

About [(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid

[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid (PubChem CID 69359383) has the molecular formula C19H31FN2O3 and a molecular weight of 354.47 g/mol. Its IUPAC name is [(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid
PubChem CID69359383
Molecular FormulaC19H31FN2O3
Molecular Weight354.47 g/mol
Exact Mass354.23
IUPAC Name[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid
SMILESCC(C)CCCC(C)NC[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)O
InChIInChI=1S/C19H31FN2O3/c1-13(2)6-4-7-14(3)21-12-18(23)17(22-19(24)25)11-15-8-5-9-16(20)10-15/h5,8-10,13-14,17-18,21-23H,4,6-7,11-12H2,1-3H3,(H,24,25)/t14?,17-,18-/m0/s1
InChIKeyWXFHNTNZFYJLBO-UNWPMLMHSA-N
XLogP3.17
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

[(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
[(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
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-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid
CID 68608376
[(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-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid
CID 68611226
N-ethyl-1-(3-fluorophenyl)-6-methylheptan-2-amine
CID 83161562
[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 68610426
[1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid
CID 68832166
2-[1-(3-fluorophenyl)propan-2-ylamino]-N-methylacetamide
CID 115706785
3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid
CID 155217766

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid (CID 69359383) is [(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid is CC(C)CCCC(C)NC[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)O.
What is the InChIKey of [(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid?
The InChIKey is WXFHNTNZFYJLBO-UNWPMLMHSA-N. The full InChI is InChI=1S/C19H31FN2O3/c1-13(2)6-4-7-14(3)21-12-18(23)17(22-19(24)25)11-15-8-5-9-16(20)10-15/h5,8-10,13-14,17-18,21-23H,4,6-7,11-12H2,1-3H3,(H,24,25)/t14?,17-,18-/m0/s1.
What are the key properties of [(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid?
[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid has a molecular weight of 354.47 g/mol, XLogP of 3.17, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid is sourced from PubChem (CID 69359383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).