methyl (2S,3R)-2-(2-aminobutanoylamino)-3-trityloxybutanoate

C28H32N2O4 — CID 59278497

IUPACmethyl (2S,3R)-2-(2-aminobutanoylamino)-3-trityloxybutanoate
SMILESCCC(N)C(=O)N[C@H](C(=O)OC)[C@@H](C)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32N2O4/c1-4-24(29)26(31)30-25(27(32)33-3)20(2)34-28(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20,24-25H,4,29H2,1-3H3,(H,30,31)/t20-,24?,25+/m1/s1
InChIKeyGVSFXWCZGHMNOY-AXLDUTFISA-N
MW460.57 g/mol
LogP3.78
Rot. Bonds10

About methyl (2S,3R)-2-(2-aminobutanoylamino)-3-trityloxybutanoate

methyl (2S,3R)-2-(2-aminobutanoylamino)-3-trityloxybutanoate (PubChem CID 59278497) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is methyl (2S,3R)-2-(2-aminobutanoylamino)-3-trityloxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(2-aminobutanoylamino)-3-trityloxybutanoate
PubChem CID59278497
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Namemethyl (2S,3R)-2-(2-aminobutanoylamino)-3-trityloxybutanoate
SMILESCCC(N)C(=O)N[C@H](C(=O)OC)[C@@H](C)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32N2O4/c1-4-24(29)26(31)30-25(27(32)33-3)20(2)34-28(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20,24-25H,4,29H2,1-3H3,(H,30,31)/t20-,24?,25+/m1/s1
InChIKeyGVSFXWCZGHMNOY-AXLDUTFISA-N
XLogP3.78
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
(2S)-2-amino-N-(1-phenylpropan-2-yl)butanamide
CID 79022695
2-(2-aminobutanoylamino)-3-methylpentanoic acid
CID 3625226
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 91143791
1-chloroethyl (2R)-2-trityloxypropanoate
CID 155219631
methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate
CID 102095413
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
methyl 2-ethyl-3-hydroxy-5-methyl-3-phenylhexanoate
CID 62394570
(2S)-2-amino-4-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide
CID 141029386
methyl 2-amino-4,4-difluoro-4-phenylbutanoate
CID 66940111
methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate
CID 15017829

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(2-aminobutanoylamino)-3-trityloxybutanoate?
The IUPAC name of methyl (2S,3R)-2-(2-aminobutanoylamino)-3-trityloxybutanoate (CID 59278497) is methyl (2S,3R)-2-(2-aminobutanoylamino)-3-trityloxybutanoate.
What is the SMILES notation for methyl (2S,3R)-2-(2-aminobutanoylamino)-3-trityloxybutanoate?
The canonical SMILES for methyl (2S,3R)-2-(2-aminobutanoylamino)-3-trityloxybutanoate is CCC(N)C(=O)N[C@H](C(=O)OC)[C@@H](C)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-(2-aminobutanoylamino)-3-trityloxybutanoate?
The InChIKey is GVSFXWCZGHMNOY-AXLDUTFISA-N. The full InChI is InChI=1S/C28H32N2O4/c1-4-24(29)26(31)30-25(27(32)33-3)20(2)34-28(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20,24-25H,4,29H2,1-3H3,(H,30,31)/t20-,24?,25+/m1/s1.
What are the key properties of methyl (2S,3R)-2-(2-aminobutanoylamino)-3-trityloxybutanoate?
methyl (2S,3R)-2-(2-aminobutanoylamino)-3-trityloxybutanoate has a molecular weight of 460.57 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(2-aminobutanoylamino)-3-trityloxybutanoate is sourced from PubChem (CID 59278497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).