[(2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoyl] (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoate

C22H28N2O5 — CID 57192957

IUPAC[(2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoyl] (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoate
SMILESC[C@](O)(Cc1ccccc1)[C@H](N)C(=O)OC(=O)[C@@H](N)[C@@](C)(O)Cc1ccccc1
InChIInChI=1S/C22H28N2O5/c1-21(27,13-15-9-5-3-6-10-15)17(23)19(25)29-20(26)18(24)22(2,28)14-16-11-7-4-8-12-16/h3-12,17-18,27-28H,13-14,23-24H2,1-2H3/t17-,18-,21+,22+/m1/s1
InChIKeyWVPBCERRNOMYOR-UBBRYJJRSA-N
MW400.48 g/mol
LogP0.70
Rot. Bonds8

About [(2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoyl] (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoate

[(2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoyl] (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoate (PubChem CID 57192957) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is [(2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoyl] (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoate.

Molecular Properties

Compound Name[(2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoyl] (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoate
PubChem CID57192957
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name[(2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoyl] (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoate
SMILESC[C@](O)(Cc1ccccc1)[C@H](N)C(=O)OC(=O)[C@@H](N)[C@@](C)(O)Cc1ccccc1
InChIInChI=1S/C22H28N2O5/c1-21(27,13-15-9-5-3-6-10-15)17(23)19(25)29-20(26)18(24)22(2,28)14-16-11-7-4-8-12-16/h3-12,17-18,27-28H,13-14,23-24H2,1-2H3/t17-,18-,21+,22+/m1/s1
InChIKeyWVPBCERRNOMYOR-UBBRYJJRSA-N
XLogP0.70
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
(3S)-3-amino-2-benzyl-2-hydroxybutanedioic acid
CID 123310033
2-amino-3-(3-methoxyphenyl)-3-methyl-4-phenylbutanamide
CID 142629845
methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate
CID 101479672
2-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]-2-benzyl-3-phenylpropanoic acid
CID 54182367
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoyl] (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoate?
The IUPAC name of [(2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoyl] (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoate (CID 57192957) is [(2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoyl] (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoate.
What is the SMILES notation for [(2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoyl] (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoate?
The canonical SMILES for [(2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoyl] (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoate is C[C@](O)(Cc1ccccc1)[C@H](N)C(=O)OC(=O)[C@@H](N)[C@@](C)(O)Cc1ccccc1.
What is the InChIKey of [(2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoyl] (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoate?
The InChIKey is WVPBCERRNOMYOR-UBBRYJJRSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-21(27,13-15-9-5-3-6-10-15)17(23)19(25)29-20(26)18(24)22(2,28)14-16-11-7-4-8-12-16/h3-12,17-18,27-28H,13-14,23-24H2,1-2H3/t17-,18-,21+,22+/m1/s1.
What are the key properties of [(2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoyl] (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoate?
[(2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoyl] (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoate has a molecular weight of 400.48 g/mol, XLogP of 0.70, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoyl] (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoate is sourced from PubChem (CID 57192957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).