methyl (2S)-2-[[(2R,3R)-3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoate

C25H25BrN2O4 — CID 11733763

IUPACmethyl (2S)-2-[[(2R,3R)-3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C25H25BrN2O4/c1-32-25(31)21(16-17-8-4-2-5-9-17)28-24(30)23(29)22(18-10-6-3-7-11-18)27-20-14-12-19(26)13-15-20/h2-15,21-23,27,29H,16H2,1H3,(H,28,30)/t21-,22+,23+/m0/s1
InChIKeyNYMWJVQXWCTOQR-YTFSRNRJSA-N
MW497.39 g/mol
LogP3.86
Rot. Bonds9

About methyl (2S)-2-[[(2R,3R)-3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R,3R)-3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 11733763) has the molecular formula C25H25BrN2O4 and a molecular weight of 497.39 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,3R)-3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoate
PubChem CID11733763
Molecular FormulaC25H25BrN2O4
Molecular Weight497.39 g/mol
Exact Mass496.10
IUPAC Namemethyl (2S)-2-[[(2R,3R)-3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C25H25BrN2O4/c1-32-25(31)21(16-17-8-4-2-5-9-17)28-24(30)23(29)22(18-10-6-3-7-11-18)27-20-14-12-19(26)13-15-20/h2-15,21-23,27,29H,16H2,1H3,(H,28,30)/t21-,22+,23+/m0/s1
InChIKeyNYMWJVQXWCTOQR-YTFSRNRJSA-N
XLogP3.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2R,3R)-3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

ethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate
CID 75062409
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate
CID 45379970
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 129012240
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid
CID 176511213
methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 2079908
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate
CID 3256543
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3R)-3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2R,3R)-3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoate (CID 11733763) is methyl (2S)-2-[[(2R,3R)-3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,3R)-3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,3R)-3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](Nc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2R,3R)-3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The InChIKey is NYMWJVQXWCTOQR-YTFSRNRJSA-N. The full InChI is InChI=1S/C25H25BrN2O4/c1-32-25(31)21(16-17-8-4-2-5-9-17)28-24(30)23(29)22(18-10-6-3-7-11-18)27-20-14-12-19(26)13-15-20/h2-15,21-23,27,29H,16H2,1H3,(H,28,30)/t21-,22+,23+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R,3R)-3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2R,3R)-3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 497.39 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,3R)-3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11733763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).