2-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]-2-benzyl-3-phenylpropanoic acid

C23H29NO4S — CID 54182367

IUPAC2-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]-2-benzyl-3-phenylpropanoic acid
SMILESCOC(=O)[C@@H](N)C(C)(C)SCC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H29NO4S/c1-22(2,19(24)20(25)28-3)29-16-23(21(26)27,14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,19H,14-16,24H2,1-3H3,(H,26,27)/t19-/m1/s1
InChIKeyPCSHTKYKZNKFCJ-LJQANCHMSA-N
MW415.56 g/mol
LogP3.55
Rot. Bonds10

About 2-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]-2-benzyl-3-phenylpropanoic acid

2-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]-2-benzyl-3-phenylpropanoic acid (PubChem CID 54182367) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]-2-benzyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]-2-benzyl-3-phenylpropanoic acid
PubChem CID54182367
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name2-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]-2-benzyl-3-phenylpropanoic acid
SMILESCOC(=O)[C@@H](N)C(C)(C)SCC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H29NO4S/c1-22(2,19(24)20(25)28-3)29-16-23(21(26)27,14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,19H,14-16,24H2,1-3H3,(H,26,27)/t19-/m1/s1
InChIKeyPCSHTKYKZNKFCJ-LJQANCHMSA-N
XLogP3.55
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]-2-benzyl-3-phenylpropanoic acid with MolForge

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Related Compounds

[(2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoyl] (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoate
CID 57192957
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
(2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide
CID 22841627
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
methyl 2-amino-5,5-difluoro-6-phenylhexanoate
CID 66939796
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
ethylbenzene;methyl 2-methylpropanoate
CID 139213498
5-amino-2,2-dibenzylpentanoic acid
CID 175429444

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]-2-benzyl-3-phenylpropanoic acid?
The IUPAC name of 2-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]-2-benzyl-3-phenylpropanoic acid (CID 54182367) is 2-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]-2-benzyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]-2-benzyl-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]-2-benzyl-3-phenylpropanoic acid is COC(=O)[C@@H](N)C(C)(C)SCC(Cc1ccccc1)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]-2-benzyl-3-phenylpropanoic acid?
The InChIKey is PCSHTKYKZNKFCJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-22(2,19(24)20(25)28-3)29-16-23(21(26)27,14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,19H,14-16,24H2,1-3H3,(H,26,27)/t19-/m1/s1.
What are the key properties of 2-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]-2-benzyl-3-phenylpropanoic acid?
2-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]-2-benzyl-3-phenylpropanoic acid has a molecular weight of 415.56 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]-2-benzyl-3-phenylpropanoic acid is sourced from PubChem (CID 54182367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).