2-[[(2S)-4-methylsulfanyl-2-(tritylamino)butanoyl]amino]acetic acid

C26H28N2O3S — CID 154136658

IUPAC2-[[(2S)-4-methylsulfanyl-2-(tritylamino)butanoyl]amino]acetic acid
SMILESCSCC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C26H28N2O3S/c1-32-18-17-23(25(31)27-19-24(29)30)28-26(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,23,28H,17-19H2,1H3,(H,27,31)(H,29,30)/t23-/m0/s1
InChIKeyCEGPFQKGLAYRBJ-QHCPKHFHSA-N
MW448.59 g/mol
LogP3.89
Rot. Bonds11

About 2-[[(2S)-4-methylsulfanyl-2-(tritylamino)butanoyl]amino]acetic acid

2-[[(2S)-4-methylsulfanyl-2-(tritylamino)butanoyl]amino]acetic acid (PubChem CID 154136658) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[[(2S)-4-methylsulfanyl-2-(tritylamino)butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-4-methylsulfanyl-2-(tritylamino)butanoyl]amino]acetic acid
PubChem CID154136658
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name2-[[(2S)-4-methylsulfanyl-2-(tritylamino)butanoyl]amino]acetic acid
SMILESCSCC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C26H28N2O3S/c1-32-18-17-23(25(31)27-19-24(29)30)28-26(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,23,28H,17-19H2,1H3,(H,27,31)(H,29,30)/t23-/m0/s1
InChIKeyCEGPFQKGLAYRBJ-QHCPKHFHSA-N
XLogP3.89
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethylazanium;(2S)-4-methylsulfanyl-2-(tritylamino)butanoate
CID 72698592
4-hydroxy-2-(tritylamino)-N-[2-(tritylamino)ethyl]butanamide
CID 19438513
N-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid
CID 90477349
4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697651
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 18313284
3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 19998786
2-(tritylamino)pentanoic acid
CID 70010724
2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 175703717
(2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid
CID 62489293
3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18234021
2-[[4-methylsulfanyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]acetic acid
CID 4835959
2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid
CID 170439793

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-methylsulfanyl-2-(tritylamino)butanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-4-methylsulfanyl-2-(tritylamino)butanoyl]amino]acetic acid (CID 154136658) is 2-[[(2S)-4-methylsulfanyl-2-(tritylamino)butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-4-methylsulfanyl-2-(tritylamino)butanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-4-methylsulfanyl-2-(tritylamino)butanoyl]amino]acetic acid is CSCC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-4-methylsulfanyl-2-(tritylamino)butanoyl]amino]acetic acid?
The InChIKey is CEGPFQKGLAYRBJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-32-18-17-23(25(31)27-19-24(29)30)28-26(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,23,28H,17-19H2,1H3,(H,27,31)(H,29,30)/t23-/m0/s1.
What are the key properties of 2-[[(2S)-4-methylsulfanyl-2-(tritylamino)butanoyl]amino]acetic acid?
2-[[(2S)-4-methylsulfanyl-2-(tritylamino)butanoyl]amino]acetic acid has a molecular weight of 448.59 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-methylsulfanyl-2-(tritylamino)butanoyl]amino]acetic acid is sourced from PubChem (CID 154136658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).