(3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid

C15H22Br2N2O2 — CID 126510911

IUPAC(3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid
SMILESCc1ccc(N(CCBr)CCBr)cc1C[C@H](N)CC(=O)O
InChIInChI=1S/C15H22Br2N2O2/c1-11-2-3-14(19(6-4-16)7-5-17)9-12(11)8-13(18)10-15(20)21/h2-3,9,13H,4-8,10,18H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeySYUPLKGAKBRQKL-ZDUSSCGKSA-N
MW422.16 g/mol
LogP2.94
Rot. Bonds9

About (3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid

(3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid (PubChem CID 126510911) has the molecular formula C15H22Br2N2O2 and a molecular weight of 422.16 g/mol. Its IUPAC name is (3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid
PubChem CID126510911
Molecular FormulaC15H22Br2N2O2
Molecular Weight422.16 g/mol
Exact Mass420.00
IUPAC Name(3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid
SMILESCc1ccc(N(CCBr)CCBr)cc1C[C@H](N)CC(=O)O
InChIInChI=1S/C15H22Br2N2O2/c1-11-2-3-14(19(6-4-16)7-5-17)9-12(11)8-13(18)10-15(20)21/h2-3,9,13H,4-8,10,18H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeySYUPLKGAKBRQKL-ZDUSSCGKSA-N
XLogP2.94
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.16
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid
CID 118276543
(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
(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
butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 150129045
(3R)-3-amino-4-(2-methylphenyl)butanoic acid;hydrochloride
CID 24820268
2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
CID 118276656
3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid
CID 82351098
3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid
CID 115241861
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid?
The IUPAC name of (3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid (CID 126510911) is (3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid is Cc1ccc(N(CCBr)CCBr)cc1C[C@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid?
The InChIKey is SYUPLKGAKBRQKL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22Br2N2O2/c1-11-2-3-14(19(6-4-16)7-5-17)9-12(11)8-13(18)10-15(20)21/h2-3,9,13H,4-8,10,18H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid?
(3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid has a molecular weight of 422.16 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid is sourced from PubChem (CID 126510911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).