(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid

C19H21BrN2O4 — CID 176511213

IUPAC(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C19H21BrN2O4/c20-14-8-6-13(7-9-14)11-16(19(25)26)22-18(24)17(23)15(21)10-12-4-2-1-3-5-12/h1-9,15-17,23H,10-11,21H2,(H,22,24)(H,25,26)/t15-,16+,17+/m1/s1
InChIKeyZTXJXHBOLITIFD-IKGGRYGDSA-N
MW421.29 g/mol
LogP1.49
Rot. Bonds8

About (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid (PubChem CID 176511213) has the molecular formula C19H21BrN2O4 and a molecular weight of 421.29 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid
PubChem CID176511213
Molecular FormulaC19H21BrN2O4
Molecular Weight421.29 g/mol
Exact Mass420.07
IUPAC Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C19H21BrN2O4/c20-14-8-6-13(7-9-14)11-16(19(25)26)22-18(24)17(23)15(21)10-12-4-2-1-3-5-12/h1-9,15-17,23H,10-11,21H2,(H,22,24)(H,25,26)/t15-,16+,17+/m1/s1
InChIKeyZTXJXHBOLITIFD-IKGGRYGDSA-N
XLogP1.49
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 121452393
(2S)-2-[[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;molecular hydrogen
CID 159435326
2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 172569317
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid
CID 90655730
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
(2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid
CID 12819558
(2R)-2-[[(2R)-2,3-diaminopropanoyl]amino]-3-phenylpropanoic acid
CID 11949370
(2R)-2-[(3-amino-2-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 104902011
2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 67445948
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid (CID 176511213) is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid is N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid?
The InChIKey is ZTXJXHBOLITIFD-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H21BrN2O4/c20-14-8-6-13(7-9-14)11-16(19(25)26)22-18(24)17(23)15(21)10-12-4-2-1-3-5-12/h1-9,15-17,23H,10-11,21H2,(H,22,24)(H,25,26)/t15-,16+,17+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid?
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid has a molecular weight of 421.29 g/mol, XLogP of 1.49, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid is sourced from PubChem (CID 176511213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).