(3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid

C16H25BrN2O5S — CID 118276543

IUPAC(3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid
SMILESCc1ccc(N(CCBr)CCOS(C)(=O)=O)cc1C[C@@H](N)CC(=O)O
InChIInChI=1S/C16H25BrN2O5S/c1-12-3-4-15(10-13(12)9-14(18)11-16(20)21)19(6-5-17)7-8-24-25(2,22)23/h3-4,10,14H,5-9,11,18H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyVWJHCDGBHIVRNE-CQSZACIVSA-N
MW437.36 g/mol
LogP1.52
Rot. Bonds11

About (3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid

(3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid (PubChem CID 118276543) has the molecular formula C16H25BrN2O5S and a molecular weight of 437.36 g/mol. Its IUPAC name is (3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid
PubChem CID118276543
Molecular FormulaC16H25BrN2O5S
Molecular Weight437.36 g/mol
Exact Mass436.07
IUPAC Name(3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid
SMILESCc1ccc(N(CCBr)CCOS(C)(=O)=O)cc1C[C@@H](N)CC(=O)O
InChIInChI=1S/C16H25BrN2O5S/c1-12-3-4-15(10-13(12)9-14(18)11-16(20)21)19(6-5-17)7-8-24-25(2,22)23/h3-4,10,14H,5-9,11,18H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyVWJHCDGBHIVRNE-CQSZACIVSA-N
XLogP1.52
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid
CID 126510911
2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
CID 118276656
4-amino-3-[5-[bis(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid
CID 118276939
(3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid
CID 170364791
(3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511011
3-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 82351078
butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 150129045
CID 140770860
CID 140770860
(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid
CID 126510912
3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid
CID 145252004
(3R)-3-amino-4-(2-methylphenyl)butanoic acid;hydrochloride
CID 24820268
2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
CID 122545097

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid?
The IUPAC name of (3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid (CID 118276543) is (3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid.
What is the SMILES notation for (3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid?
The canonical SMILES for (3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid is Cc1ccc(N(CCBr)CCOS(C)(=O)=O)cc1C[C@@H](N)CC(=O)O.
What is the InChIKey of (3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid?
The InChIKey is VWJHCDGBHIVRNE-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25BrN2O5S/c1-12-3-4-15(10-13(12)9-14(18)11-16(20)21)19(6-5-17)7-8-24-25(2,22)23/h3-4,10,14H,5-9,11,18H2,1-2H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid?
(3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid has a molecular weight of 437.36 g/mol, XLogP of 1.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid is sourced from PubChem (CID 118276543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).