(2S)-5-amino-2-[methylsulfonyl(trityl)amino]-5-oxopentanoic acid

C25H26N2O5S — CID 163323238

IUPAC(2S)-5-amino-2-[methylsulfonyl(trityl)amino]-5-oxopentanoic acid
SMILESCS(=O)(=O)N([C@@H](CCC(N)=O)C(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N2O5S/c1-33(31,32)27(22(24(29)30)17-18-23(26)28)25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3,(H2,26,28)(H,29,30)/t22-/m0/s1
InChIKeyATESJIHBSNPFPA-QFIPXVFZSA-N
MW466.56 g/mol
LogP2.96
Rot. Bonds10

About (2S)-5-amino-2-[methylsulfonyl(trityl)amino]-5-oxopentanoic acid

(2S)-5-amino-2-[methylsulfonyl(trityl)amino]-5-oxopentanoic acid (PubChem CID 163323238) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is (2S)-5-amino-2-[methylsulfonyl(trityl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[methylsulfonyl(trityl)amino]-5-oxopentanoic acid
PubChem CID163323238
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name(2S)-5-amino-2-[methylsulfonyl(trityl)amino]-5-oxopentanoic acid
SMILESCS(=O)(=O)N([C@@H](CCC(N)=O)C(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N2O5S/c1-33(31,32)27(22(24(29)30)17-18-23(26)28)25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3,(H2,26,28)(H,29,30)/t22-/m0/s1
InChIKeyATESJIHBSNPFPA-QFIPXVFZSA-N
XLogP2.96
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-amino-5-oxo-2-[N-(sulfomethyl)anilino]pentanoic acid
CID 150317196
(2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid
CID 25232805
(2S)-5-amino-2-(dibenzylamino)-5-oxopentanoic acid
CID 67573864
5-amino-2-[[2-(diformylamino)-2-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 174866126
5-amino-2-[(2-amino-2-phenylpropanoyl)amino]-5-oxopentanoic acid
CID 62487551
5-amino-2-(dichloroamino)-5-oxopentanoic acid
CID 21446182
2-[methoxy(trityl)amino]-3-sulfanylpropanoic acid
CID 174689489
(2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid
CID 67452560
(2R)-2-[methoxy(trityl)amino]-3-sulfanylpropanoic acid
CID 87250216
5-amino-2-[ethoxycarbonyl-(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid
CID 67577961
carbonic acid;3-phenylpropanamide
CID 174965682
3-(N-(4-tert-butylphenyl)sulfonylanilino)propanamide
CID 38893159

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[methylsulfonyl(trityl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[methylsulfonyl(trityl)amino]-5-oxopentanoic acid (CID 163323238) is (2S)-5-amino-2-[methylsulfonyl(trityl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[methylsulfonyl(trityl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[methylsulfonyl(trityl)amino]-5-oxopentanoic acid is CS(=O)(=O)N([C@@H](CCC(N)=O)C(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-5-amino-2-[methylsulfonyl(trityl)amino]-5-oxopentanoic acid?
The InChIKey is ATESJIHBSNPFPA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-33(31,32)27(22(24(29)30)17-18-23(26)28)25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3,(H2,26,28)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-5-amino-2-[methylsulfonyl(trityl)amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[methylsulfonyl(trityl)amino]-5-oxopentanoic acid has a molecular weight of 466.56 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[methylsulfonyl(trityl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 163323238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).