dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid

C28H31Cl2NO4S — CID 174509557

IUPACdichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.ClCCl
InChIInChI=1S/C27H29NO4S.CH2Cl2/c1-26(2,3)32-25(31)28-23(24(29)30)19-33-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;2-1-3/h4-18,23H,19H2,1-3H3,(H,28,31)(H,29,30);1H2
InChIKeyWNGQLKAOQXXDLH-UHFFFAOYSA-N
MW548.53 g/mol
LogP7.11
Rot. Bonds8

About dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid

dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid (PubChem CID 174509557) has the molecular formula C28H31Cl2NO4S and a molecular weight of 548.53 g/mol. Its IUPAC name is dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid.

Molecular Properties

Compound Namedichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
PubChem CID174509557
Molecular FormulaC28H31Cl2NO4S
Molecular Weight548.53 g/mol
Exact Mass547.14
IUPAC Namedichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.ClCCl
InChIInChI=1S/C27H29NO4S.CH2Cl2/c1-26(2,3)32-25(31)28-23(24(29)30)19-33-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;2-1-3/h4-18,23H,19H2,1-3H3,(H,28,31)(H,29,30);1H2
InChIKeyWNGQLKAOQXXDLH-UHFFFAOYSA-N
XLogP7.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.53
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoic acid
CID 175713921
trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide
CID 67442286
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 170540587
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175713867
(2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid
CID 18652271
tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate
CID 57173848
tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate
CID 66858791
(2S,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentanoic acid
CID 10347845
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99658210
5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 170393541

Frequently Asked Questions

What is the IUPAC name of dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid?
The IUPAC name of dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid (CID 174509557) is dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid.
What is the SMILES notation for dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid?
The canonical SMILES for dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid is CC(C)(C)OC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.ClCCl.
What is the InChIKey of dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid?
The InChIKey is WNGQLKAOQXXDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4S.CH2Cl2/c1-26(2,3)32-25(31)28-23(24(29)30)19-33-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;2-1-3/h4-18,23H,19H2,1-3H3,(H,28,31)(H,29,30);1H2.
What are the key properties of dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid?
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid has a molecular weight of 548.53 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid is sourced from PubChem (CID 174509557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).