methyl 3-(3-bromophenyl)-3-[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-(phenylcarbamoylamino)butyl]amino]propanoate

C27H28BrF2N3O4 — CID 59692151

IUPACmethyl 3-(3-bromophenyl)-3-[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-(phenylcarbamoylamino)butyl]amino]propanoate
SMILESCOC(=O)CC(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Nc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C27H28BrF2N3O4/c1-37-26(35)15-23(18-6-5-7-19(28)13-18)31-16-25(34)24(12-17-10-20(29)14-21(30)11-17)33-27(36)32-22-8-3-2-4-9-22/h2-11,13-14,23-25,31,34H,12,15-16H2,1H3,(H2,32,33,36)/t23?,24-,25+/m0/s1
InChIKeyDLJYHHFKTQVJBC-NCPLZGKYSA-N
MW576.44 g/mol
LogP4.72
Rot. Bonds11

About methyl 3-(3-bromophenyl)-3-[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-(phenylcarbamoylamino)butyl]amino]propanoate

methyl 3-(3-bromophenyl)-3-[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-(phenylcarbamoylamino)butyl]amino]propanoate (PubChem CID 59692151) has the molecular formula C27H28BrF2N3O4 and a molecular weight of 576.44 g/mol. Its IUPAC name is methyl 3-(3-bromophenyl)-3-[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-(phenylcarbamoylamino)butyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromophenyl)-3-[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-(phenylcarbamoylamino)butyl]amino]propanoate
PubChem CID59692151
Molecular FormulaC27H28BrF2N3O4
Molecular Weight576.44 g/mol
Exact Mass575.12
IUPAC Namemethyl 3-(3-bromophenyl)-3-[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-(phenylcarbamoylamino)butyl]amino]propanoate
SMILESCOC(=O)CC(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Nc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C27H28BrF2N3O4/c1-37-26(35)15-23(18-6-5-7-19(28)13-18)31-16-25(34)24(12-17-10-20(29)14-21(30)11-17)33-27(36)32-22-8-3-2-4-9-22/h2-11,13-14,23-25,31,34H,12,15-16H2,1H3,(H2,32,33,36)/t23?,24-,25+/m0/s1
InChIKeyDLJYHHFKTQVJBC-NCPLZGKYSA-N
XLogP4.72
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.44
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]propanoic acid
CID 68541077
N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)-3-hydroxypropyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 72683015
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
1-[1-(3,5-difluorophenyl)-4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-hydroxybutan-2-yl]-3-phenylurea
CID 67575488
methyl 3-phenyl-3-[(3-prop-2-enoxyphenyl)carbamoylamino]propanoate
CID 60577677
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R)-1-phenylpropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68611406
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R)-1-phenylpropyl]amino]butan-2-ol
CID 68608905
3-[1-(3-bromophenyl)propylamino]-1,1-difluoropropan-2-ol
CID 113262546
1-(3-bromophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111452513
methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride
CID 119750804
methyl 3-(3,5-difluorophenyl)-3-phenylpropanoate
CID 175534287
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide
CID 68662920

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromophenyl)-3-[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-(phenylcarbamoylamino)butyl]amino]propanoate?
The IUPAC name of methyl 3-(3-bromophenyl)-3-[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-(phenylcarbamoylamino)butyl]amino]propanoate (CID 59692151) is methyl 3-(3-bromophenyl)-3-[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-(phenylcarbamoylamino)butyl]amino]propanoate.
What is the SMILES notation for methyl 3-(3-bromophenyl)-3-[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-(phenylcarbamoylamino)butyl]amino]propanoate?
The canonical SMILES for methyl 3-(3-bromophenyl)-3-[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-(phenylcarbamoylamino)butyl]amino]propanoate is COC(=O)CC(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Nc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of methyl 3-(3-bromophenyl)-3-[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-(phenylcarbamoylamino)butyl]amino]propanoate?
The InChIKey is DLJYHHFKTQVJBC-NCPLZGKYSA-N. The full InChI is InChI=1S/C27H28BrF2N3O4/c1-37-26(35)15-23(18-6-5-7-19(28)13-18)31-16-25(34)24(12-17-10-20(29)14-21(30)11-17)33-27(36)32-22-8-3-2-4-9-22/h2-11,13-14,23-25,31,34H,12,15-16H2,1H3,(H2,32,33,36)/t23?,24-,25+/m0/s1.
What are the key properties of methyl 3-(3-bromophenyl)-3-[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-(phenylcarbamoylamino)butyl]amino]propanoate?
methyl 3-(3-bromophenyl)-3-[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-(phenylcarbamoylamino)butyl]amino]propanoate has a molecular weight of 576.44 g/mol, XLogP of 4.72, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromophenyl)-3-[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-(phenylcarbamoylamino)butyl]amino]propanoate is sourced from PubChem (CID 59692151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).