methyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1R)-1-phenylethyl]carbamoylamino]butanoate

C27H30N2O3 — CID 135779869

IUPACmethyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1R)-1-phenylethyl]carbamoylamino]butanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)[C@@H](Cc1ccccc1)NC(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C27H30N2O3/c1-20(23-16-10-5-11-17-23)28-27(31)29-25(19-22-14-8-4-9-15-22)24(26(30)32-2)18-21-12-6-3-7-13-21/h3-17,20,24-25H,18-19H2,1-2H3,(H2,28,29,31)/t20-,24+,25-/m1/s1
InChIKeyRYPSKVSEGJUYPM-DCEDVJGZSA-N
MW430.55 g/mol
LogP4.69
Rot. Bonds9

About methyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1R)-1-phenylethyl]carbamoylamino]butanoate

methyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1R)-1-phenylethyl]carbamoylamino]butanoate (PubChem CID 135779869) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is methyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1R)-1-phenylethyl]carbamoylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1R)-1-phenylethyl]carbamoylamino]butanoate
PubChem CID135779869
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Namemethyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1R)-1-phenylethyl]carbamoylamino]butanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)[C@@H](Cc1ccccc1)NC(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C27H30N2O3/c1-20(23-16-10-5-11-17-23)28-27(31)29-25(19-22-14-8-4-9-15-22)24(26(30)32-2)18-21-12-6-3-7-13-21/h3-17,20,24-25H,18-19H2,1-2H3,(H2,28,29,31)/t20-,24+,25-/m1/s1
InChIKeyRYPSKVSEGJUYPM-DCEDVJGZSA-N
XLogP4.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1S)-1-phenylethyl]carbamoylamino]butanoate
CID 135836169
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 2027501
methyl 2-methyl-3-phenylpropanoate
CID 11105919
2-methoxy-3-phenyl-N-[(1S)-1-phenylethyl]propanamide
CID 102395814
2-amino-3-phenyl-N-(1-phenylethyl)propanamide
CID 24709310
1-hydroxy-3-[(1R)-1-phenylethyl]urea
CID 50905877
2-benzyl-N,N'-bis(1-phenylethyl)propanediamide
CID 3756499
ethyl (2S)-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 10084171
(2S)-2-methoxy-N-[(1R)-1-phenylethyl]propanamide
CID 10330656
(2R)-2-methoxy-N-[(1R)-1-phenylethyl]propanamide
CID 10375743
methyl (2S)-2-[[(2S)-2-(methylamino)-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoyl]amino]-3-phenylpropanoate
CID 10716568

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1R)-1-phenylethyl]carbamoylamino]butanoate?
The IUPAC name of methyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1R)-1-phenylethyl]carbamoylamino]butanoate (CID 135779869) is methyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1R)-1-phenylethyl]carbamoylamino]butanoate.
What is the SMILES notation for methyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1R)-1-phenylethyl]carbamoylamino]butanoate?
The canonical SMILES for methyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1R)-1-phenylethyl]carbamoylamino]butanoate is COC(=O)[C@@H](Cc1ccccc1)[C@@H](Cc1ccccc1)NC(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1R)-1-phenylethyl]carbamoylamino]butanoate?
The InChIKey is RYPSKVSEGJUYPM-DCEDVJGZSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-20(23-16-10-5-11-17-23)28-27(31)29-25(19-22-14-8-4-9-15-22)24(26(30)32-2)18-21-12-6-3-7-13-21/h3-17,20,24-25H,18-19H2,1-2H3,(H2,28,29,31)/t20-,24+,25-/m1/s1.
What are the key properties of methyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1R)-1-phenylethyl]carbamoylamino]butanoate?
methyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1R)-1-phenylethyl]carbamoylamino]butanoate has a molecular weight of 430.55 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1R)-1-phenylethyl]carbamoylamino]butanoate is sourced from PubChem (CID 135779869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).