bis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde

C35H38Cl2N2O5 — CID 139503130

IUPACbis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde
SMILESC=O.Cc1ccc(N[C@@H](Cc2ccccc2)C(=O)OCCl)cc1.Cc1ccc(N[C@@H](Cc2ccccc2)C(=O)OCCl)cc1
InChIInChI=1S/2C17H18ClNO2.CH2O/c2*1-13-7-9-15(10-8-13)19-16(17(20)21-12-18)11-14-5-3-2-4-6-14;1-2/h2*2-10,16,19H,11-12H2,1H3;1H2/t2*16-;/m00./s1
InChIKeyYCDMVEPULCSUJM-WUBQCMAVSA-N
MW637.60 g/mol
LogP7.33
Rot. Bonds12

About bis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde

bis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde (PubChem CID 139503130) has the molecular formula C35H38Cl2N2O5 and a molecular weight of 637.60 g/mol. Its IUPAC name is bis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde.

Molecular Properties

Compound Namebis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde
PubChem CID139503130
Molecular FormulaC35H38Cl2N2O5
Molecular Weight637.60 g/mol
Exact Mass636.22
IUPAC Namebis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde
SMILESC=O.Cc1ccc(N[C@@H](Cc2ccccc2)C(=O)OCCl)cc1.Cc1ccc(N[C@@H](Cc2ccccc2)C(=O)OCCl)cc1
InChIInChI=1S/2C17H18ClNO2.CH2O/c2*1-13-7-9-15(10-8-13)19-16(17(20)21-12-18)11-14-5-3-2-4-6-14;1-2/h2*2-10,16,19H,11-12H2,1H3;1H2/t2*16-;/m00./s1
InChIKeyYCDMVEPULCSUJM-WUBQCMAVSA-N
XLogP7.33
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.60
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

chloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate
CID 174358903
benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate
CID 135183764
2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
CID 87372480
[2-(4-methylanilino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 8821196
methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate
CID 11301080
phenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
CID 87373079
ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate
CID 167650197
(2S)-2-[2-(4-methylphenyl)ethynylamino]-3-phenylpropanoic acid
CID 67609103
ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
methyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate
CID 11778055
2-bromo-N-(4-methylphenyl)-3-phenylpropanamide
CID 43845154
methyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid
CID 159507354

Frequently Asked Questions

What is the IUPAC name of bis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde?
The IUPAC name of bis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde (CID 139503130) is bis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde.
What is the SMILES notation for bis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde?
The canonical SMILES for bis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde is C=O.Cc1ccc(N[C@@H](Cc2ccccc2)C(=O)OCCl)cc1.Cc1ccc(N[C@@H](Cc2ccccc2)C(=O)OCCl)cc1.
What is the InChIKey of bis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde?
The InChIKey is YCDMVEPULCSUJM-WUBQCMAVSA-N. The full InChI is InChI=1S/2C17H18ClNO2.CH2O/c2*1-13-7-9-15(10-8-13)19-16(17(20)21-12-18)11-14-5-3-2-4-6-14;1-2/h2*2-10,16,19H,11-12H2,1H3;1H2/t2*16-;/m00./s1.
What are the key properties of bis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde?
bis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde has a molecular weight of 637.60 g/mol, XLogP of 7.33, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde is sourced from PubChem (CID 139503130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).