2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C23H27N3O6S — CID 20731911

IUPAC2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C23H27N3O6S/c24-17(22(29)30)11-12-19(27)25-18(14-33-13-15-7-3-1-4-8-15)21(28)26-20(23(31)32)16-9-5-2-6-10-16/h1-10,17-18,20H,11-14,24H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeyZPSKWMFLCHMEOY-UHFFFAOYSA-N
MW473.55 g/mol
LogP1.54
Rot. Bonds13

About 2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 20731911) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID20731911
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C23H27N3O6S/c24-17(22(29)30)11-12-19(27)25-18(14-33-13-15-7-3-1-4-8-15)21(28)26-20(23(31)32)16-9-5-2-6-10-16/h1-10,17-18,20H,11-14,24H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeyZPSKWMFLCHMEOY-UHFFFAOYSA-N
XLogP1.54
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1S)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 91827710
ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 74424728
(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
CID 11555816
(2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66557882
(2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 87800110
(2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid
CID 11512834
2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 171324517
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-phenylacetic acid
CID 169433659
(2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 11628242
4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid
CID 69261523
2-(3-aminopropanoylamino)-2-phenylacetic acid
CID 61159354
2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-[(2-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
CID 69261884

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 20731911) is 2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is ZPSKWMFLCHMEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c24-17(22(29)30)11-12-19(27)25-18(14-33-13-15-7-3-1-4-8-15)21(28)26-20(23(31)32)16-9-5-2-6-10-16/h1-10,17-18,20H,11-14,24H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32).
What are the key properties of 2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 473.55 g/mol, XLogP of 1.54, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 20731911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).